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CHEMDIV-ZINC04901663

 MMsINC code: MMs00962243
Type: Neutral
Formula: C18H25N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)Cc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H25N3O2/c1-20-14-15(16-5-2-3-6-17(16)20)13-18(22)19-7-4-8-21-9-11-23-12-10-21/h2-3,5-6,14H,4,7-13H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.16753  SlogP: 1.91847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414915  Sterimol/B1: 2.309  Sterimol/B2: 3.21785  Sterimol/B3: 3.88921
  Sterimol/B4: 7.59374  Sterimol/L: 18.6495 
 
 Surface and Volume Properties
  Accessible surface: 617.504  Positive charged surface: 484.575  Negative charged surface: 129.564  Volume: 325.25
  Hydrophobic surface: 545.302  Hydrophilic surface: 72.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00962244
CHEMDIV-ZINC04901663