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PUBCHEM-ZINC04097184

 MMsINC code: MMs03090333
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(C(=O)NC)c1cc2c(N(C3CN(CC23C)C)C)cc1
InChI:   InChI=1/C15H21N3O2/c1-15-9-17(3)8-13(15)18(4)12-6-5-10(7-11(12)15)20-14(19)16-2/h5-7,13H,8-9H2,1-4H3,(H,16,19)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.8066  SlogP: 1.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129204  Sterimol/B1: 1.97001  Sterimol/B2: 5.01666  Sterimol/B3: 5.03447
  Sterimol/B4: 5.87688  Sterimol/L: 15.1022 
 
 Surface and Volume Properties
  Accessible surface: 516.546  Positive charged surface: 428.548  Negative charged surface: 87.9983  Volume: 275.375
  Hydrophobic surface: 425.144  Hydrophilic surface: 91.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03090334
PUBCHEM-ZINC04097184