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PUBCHEM-ZINC06235921

 MMsINC code: MMs03629047
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)\C(=C/c1cc(n(c1C)-c1ncccc1)C)\C#N
InChI:   InChI=1/C25H23N5O/c1-17-13-20(18(2)30(17)24-9-5-6-11-27-24)14-21(15-26)25(31)28-12-10-19-16-29-23-8-4-3-7-22(19)23/h3-9,11,13-14,16,29H,10,12H2,1-2H3,(H,28,31)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -4.38405  SlogP: 4.23629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074339  Sterimol/B1: 2.83575  Sterimol/B2: 3.33782  Sterimol/B3: 5.97195
  Sterimol/B4: 9.5455  Sterimol/L: 18.5523 
 
 Surface and Volume Properties
  Accessible surface: 726.799  Positive charged surface: 442.401  Negative charged surface: 279.276  Volume: 407
  Hydrophobic surface: 566.727  Hydrophilic surface: 160.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.