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COMGENEX-ZINC06874068

 MMsINC code: MMs01220704
Type: Neutral
Formula: C16H21N3O3
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCCC)C)c1ccccc1
InChI:   InChI=1/C16H21N3O3/c1-3-9-17-15(20)11(2)18-16(21)14-10-13(19-22-14)12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,20)(H,18,21)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.14943  SlogP: 1.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536764  Sterimol/B1: 3.13076  Sterimol/B2: 3.58846  Sterimol/B3: 3.7963
  Sterimol/B4: 5.72916  Sterimol/L: 18.5401 
 
 Surface and Volume Properties
  Accessible surface: 587.098  Positive charged surface: 365.207  Negative charged surface: 221.891  Volume: 300.375
  Hydrophobic surface: 419.357  Hydrophilic surface: 167.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.