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NCID-ZINC01563643

 MMsINC code: MMs02225418
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(C(=O)C(NCCN)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C15H21N3O2/c1-2-20-15(19)14(17-8-7-16)9-11-10-18-13-6-4-3-5-12(11)13/h3-6,10,14,17-18H,2,7-9,16H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.90349  SlogP: 1.19037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160153  Sterimol/B1: 2.28766  Sterimol/B2: 3.1839  Sterimol/B3: 4.49026
  Sterimol/B4: 9.86025  Sterimol/L: 14.0963 
 
 Surface and Volume Properties
  Accessible surface: 558.66  Positive charged surface: 389.172  Negative charged surface: 165.866  Volume: 279.25
  Hydrophobic surface: 396.624  Hydrophilic surface: 162.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02225419
NCID-ZINC01563643