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COMGENEX-ZINC04405731

 MMsINC code: MMs01136232
Type: Neutral
Formula: C19H21N5O4
SMILES:   O1CCCC1CN(CC(=O)Nc1noc(c1)C)C(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C19H21N5O4/c1-13-9-17(23-28-13)22-18(25)12-24(11-16-3-2-8-27-16)19(26)21-15-6-4-14(10-20)5-7-15/h4-7,9,16H,2-3,8,11-12H2,1H3,(H,21,26)(H,22,23,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -3.63558  SlogP: 2.5063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112589  Sterimol/B1: 2.42729  Sterimol/B2: 5.30476  Sterimol/B3: 6.43383
  Sterimol/B4: 8.21242  Sterimol/L: 17.0327 
 
 Surface and Volume Properties
  Accessible surface: 668.045  Positive charged surface: 419.68  Negative charged surface: 248.366  Volume: 356
  Hydrophobic surface: 481.754  Hydrophilic surface: 186.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.