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PUBCHEM-ZINC05929833

 MMsINC code: MMs03448710
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.103 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: 0.131475  Sterimol/B1: 2.32918  Sterimol/B2: 4.96011  Sterimol/B3: 5.20237
  Sterimol/B4: 5.70616  Sterimol/L: 14.299 
 
 Surface and Volume Properties
  Accessible surface: 512.174  Positive charged surface: 421.491  Negative charged surface: 90.6831  Volume: 274.5
  Hydrophobic surface: 422.49  Hydrophilic surface: 89.684
 
 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


MMs03448711
PUBCHEM-ZINC05929833