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CHEMDIV-ZINC01771663

 MMsINC code: MMs00867858
Type: Tautomer
Formula: C18H23N3
SMILES:   [nH]1c2c(c3c1cccc3)c(cnc2C)CCCCN(C)C
InChI:   InChI=1/C18H23N3/c1-13-18-17(15-9-4-5-10-16(15)20-18)14(12-19-13)8-6-7-11-21(2)3/h4-5,9-10,12,20H,6-8,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -2.91317  SlogP: 3.90879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617725  Sterimol/B1: 2.441  Sterimol/B2: 2.71003  Sterimol/B3: 4.04246
  Sterimol/B4: 8.90167  Sterimol/L: 15.2756 
 
 Surface and Volume Properties
  Accessible surface: 560.58  Positive charged surface: 412.401  Negative charged surface: 138.809  Volume: 302.5
  Hydrophobic surface: 528.725  Hydrophilic surface: 31.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00867857
CHEMDIV-ZINC01771663