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CHEMDIV-ZINC06781991

 MMsINC code: MMs01022155
Type: Neutral
Formula: C27H25N3O
SMILES:   O=C(NCc1cccnc1)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1
InChI:   InChI=1/C27H25N3O/c31-27(29-19-20-7-6-16-28-18-20)22-12-14-24(15-13-22)30-25-11-5-4-10-23(25)17-26(30)21-8-2-1-3-9-21/h1-3,6-9,12-18H,4-5,10-11,19H2,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -5.68585  SlogP: 5.61444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729711  Sterimol/B1: 2.54041  Sterimol/B2: 3.61398  Sterimol/B3: 4.95865
  Sterimol/B4: 11.1694  Sterimol/L: 17.5943 
 
 Surface and Volume Properties
  Accessible surface: 710.846  Positive charged surface: 476.906  Negative charged surface: 233.939  Volume: 410.25
  Hydrophobic surface: 639.385  Hydrophilic surface: 71.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.