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CHEMBRIDGE-ZINC04987053

 MMsINC code: MMs00820226
Type: Tautomer
Formula: C26H23N3
SMILES:   n1ccccc1N1CCN(CC1)Cc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C26H23N3/c1-2-13-27-24(6-1)29-16-14-28(15-17-29)18-22-10-9-21-8-7-19-4-3-5-20-11-12-23(22)26(21)25(19)20/h1-13H,14-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.491 g/mol  logS: -7.26518  SlogP: 5.5676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125134  Sterimol/B1: 2.33609  Sterimol/B2: 5.08169  Sterimol/B3: 5.55448
  Sterimol/B4: 6.55316  Sterimol/L: 17.3198 
 
 Surface and Volume Properties
  Accessible surface: 637.625  Positive charged surface: 406.682  Negative charged surface: 197.67  Volume: 381.5
  Hydrophobic surface: 609.208  Hydrophilic surface: 28.417
 
 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:


MMs00820225
CHEMBRIDGE-ZINC04987053