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CHEMBRIDGE-ZINC02322108

 MMsINC code: MMs00707185
Type: Tautomer
Formula: C26H35N3
SMILES:   n1(c2c(cc(cc2)CN2CCC(N3CCCCCC3)CC2)c2c1cccc2)CC
InChI:   InChI=1/C26H35N3/c1-2-29-25-10-6-5-9-23(25)24-19-21(11-12-26(24)29)20-27-17-13-22(14-18-27)28-15-7-3-4-8-16-28/h5-6,9-12,19,22H,2-4,7-8,13-18,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.587 g/mol  logS: -5.02032  SlogP: 6.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134144  Sterimol/B1: 2.29544  Sterimol/B2: 4.5643  Sterimol/B3: 5.83057
  Sterimol/B4: 7.60069  Sterimol/L: 17.5001 
 
 Surface and Volume Properties
  Accessible surface: 689.147  Positive charged surface: 501.455  Negative charged surface: 178.379  Volume: 414.125
  Hydrophobic surface: 659.228  Hydrophilic surface: 29.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00707184
CHEMBRIDGE-ZINC02322108