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CHEMBRIDGE-ZINC04818434

 MMsINC code: MMs00790774
Type: Tautomer
Formula: C20H29N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCC(N2CCCCCC2)CC1
InChI:   InChI=1/C20H29N3/c1-2-6-12-23(11-5-1)18-9-13-22(14-10-18)16-17-15-21-20-8-4-3-7-19(17)20/h3-4,7-8,15,18,21H,1-2,5-6,9-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.473 g/mol  logS: -2.95242  SlogP: 4.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108213  Sterimol/B1: 2.41385  Sterimol/B2: 2.87547  Sterimol/B3: 5.64529
  Sterimol/B4: 6.71001  Sterimol/L: 16.0332 
 
 Surface and Volume Properties
  Accessible surface: 575.1  Positive charged surface: 426.251  Negative charged surface: 146.053  Volume: 332.125
  Hydrophobic surface: 517.448  Hydrophilic surface: 57.652
 
 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:


MMs00790773
CHEMBRIDGE-ZINC04818434