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ANALYTICONDISCOVERY-ZINC08295764

 MMsINC code: MMs00039224
Type: Neutral
Formula: C20H26N4O3
SMILES:   O1C2C(OCC2NC(C)C)C(Nc2nc(ccn2)-c2ccccc2OC)C1
InChI:   InChI=1/C20H26N4O3/c1-12(2)22-15-10-26-19-16(11-27-18(15)19)24-20-21-9-8-14(23-20)13-6-4-5-7-17(13)25-3/h4-9,12,15-16,18-19,22H,10-11H2,1-3H3,(H,21,23,24)/t15-,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.13582  SlogP: 2.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343033  Sterimol/B1: 2.13968  Sterimol/B2: 4.74772  Sterimol/B3: 5.00043
  Sterimol/B4: 6.12494  Sterimol/L: 20.0494 
 
 Surface and Volume Properties
  Accessible surface: 660.555  Positive charged surface: 500.397  Negative charged surface: 154.396  Volume: 363.125
  Hydrophobic surface: 539.895  Hydrophilic surface: 120.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00039225
ANALYTICONDISCOVERY-ZINC08295764