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ENAMINE-ZINC06657525

 MMsINC code: MMs01694704
Type: Neutral
Formula: C22H23N5O
SMILES:   O=C(N(CCCc1[nH]nc(N)c1C#N)C)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H23N5O/c1-27(13-5-8-20-19(15-23)22(24)26-25-20)21(28)14-16-9-11-18(12-10-16)17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H3,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -4.91604  SlogP: 3.16422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504354  Sterimol/B1: 2.43405  Sterimol/B2: 2.70703  Sterimol/B3: 4.46355
  Sterimol/B4: 9.65993  Sterimol/L: 19.0237 
 
 Surface and Volume Properties
  Accessible surface: 689.992  Positive charged surface: 428.431  Negative charged surface: 250.383  Volume: 374
  Hydrophobic surface: 468.777  Hydrophilic surface: 221.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.