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PUBCHEM-ZINC01462498

 MMsINC code: MMs02809335
Type: Neutral
Formula: C24H23N3O2
SMILES:   O1CCCC1CNC(=O)\C(=C\c1c2c(n(c1)Cc1ccccc1)cccc2)\C#N
InChI:   InChI=1/C24H23N3O2/c25-14-19(24(28)26-15-21-9-6-12-29-21)13-20-17-27(16-18-7-2-1-3-8-18)23-11-5-4-10-22(20)23/h1-5,7-8,10-11,13,17,21H,6,9,12,15-16H2,(H,26,28)/b19-13+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.07062  SlogP: 4.15818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392967  Sterimol/B1: 2.24958  Sterimol/B2: 2.59207  Sterimol/B3: 5.40105
  Sterimol/B4: 9.75877  Sterimol/L: 18.9904 
 
 Surface and Volume Properties
  Accessible surface: 687.91  Positive charged surface: 416.66  Negative charged surface: 266.193  Volume: 384.25
  Hydrophobic surface: 565.163  Hydrophilic surface: 122.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.