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PUBCHEM-ZINC02019202

 MMsINC code: MMs02854864
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)CCCN)cc1
InChI:   InChI=1/C15H21N3O2/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-8-17-15(19)3-2-7-16/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.70781  SlogP: 1.57407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349734  Sterimol/B1: 2.53116  Sterimol/B2: 3.1537  Sterimol/B3: 3.22549
  Sterimol/B4: 8.56415  Sterimol/L: 17.4889 
 
 Surface and Volume Properties
  Accessible surface: 565.738  Positive charged surface: 423.42  Negative charged surface: 136.759  Volume: 280.625
  Hydrophobic surface: 389.9  Hydrophilic surface: 175.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02854865
PUBCHEM-ZINC02019202