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ANALYTICONDISCOVERY-ZINC05438923

 MMsINC code: MMs00038281
Type: Neutral
Formula: C25H25N5O3
SMILES:   O1C2C(OCC2NCc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C25H25N5O3/c1-31-19-7-5-18(6-8-19)20-9-10-27-25(29-20)30-22-15-33-23-21(14-32-24(22)23)28-13-17-4-2-3-16(11-17)12-26/h2-11,21-24,28H,13-15H2,1H3,(H,27,29,30)/t21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.507 g/mol  logS: -5.60023  SlogP: 3.02678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324496  Sterimol/B1: 2.73573  Sterimol/B2: 3.73562  Sterimol/B3: 5.34212
  Sterimol/B4: 7.72604  Sterimol/L: 23.7999 
 
 Surface and Volume Properties
  Accessible surface: 774.217  Positive charged surface: 533.813  Negative charged surface: 234.44  Volume: 425.75
  Hydrophobic surface: 594.889  Hydrophilic surface: 179.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00038282
ANALYTICONDISCOVERY-ZINC05438923