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CHEMBRIDGE-ZINC02866181

 MMsINC code: MMs00729527
Type: Neutral
Formula: C15H19N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C15H19N3O2/c19-15(16-5-6-18-7-9-20-10-8-18)14-11-12-3-1-2-4-13(12)17-14/h1-4,11,17H,5-10H2,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.1632  SlogP: 1.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214898  Sterimol/B1: 3.05471  Sterimol/B2: 3.17205  Sterimol/B3: 4.04096
  Sterimol/B4: 4.11502  Sterimol/L: 17.6529 
 
 Surface and Volume Properties
  Accessible surface: 534.143  Positive charged surface: 373.267  Negative charged surface: 155.313  Volume: 267.625
  Hydrophobic surface: 448.414  Hydrophilic surface: 85.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00729528
CHEMBRIDGE-ZINC02866181