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CHEMBRIDGE-ZINC04987053

 MMsINC code: MMs00820227
Type: Ionized
Formula: C26H24N3+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.499 g/mol  logS: -7.24079  SlogP: 4.1505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862392  Sterimol/B1: 2.37219  Sterimol/B2: 5.07467  Sterimol/B3: 5.58433
  Sterimol/B4: 6.11123  Sterimol/L: 19.0686 
 
 Surface and Volume Properties
  Accessible surface: 647.885  Positive charged surface: 421.994  Negative charged surface: 196.053  Volume: 388.25
  Hydrophobic surface: 605.811  Hydrophilic surface: 42.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00820225
CHEMBRIDGE-ZINC04987053