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CHEMDIV-ZINC02460166

 MMsINC code: MMs00877141
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1cccnc1)C1CCC(CC1)C
InChI:   InChI=1/C19H29N3O2/c1-13(2)11-17(19(24)21-16-5-4-10-20-12-16)22-18(23)15-8-6-14(3)7-9-15/h4-5,10,12-15,17H,6-9,11H2,1-3H3,(H,21,24)(H,22,23)/t14-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -4.43056  SlogP: 3.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886316  Sterimol/B1: 2.58801  Sterimol/B2: 4.39225  Sterimol/B3: 5.30467
  Sterimol/B4: 6.01191  Sterimol/L: 18.1312 
 
 Surface and Volume Properties
  Accessible surface: 593.318  Positive charged surface: 433.733  Negative charged surface: 159.585  Volume: 342.375
  Hydrophobic surface: 464.245  Hydrophilic surface: 129.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.