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CHEMSTAR-ZINC04525215

 MMsINC code: MMs01114915
Type: Tautomer
Formula: C27H31N3+2
SMILES:   [NH+]1(CC[NH+](CC1)CCc1c2c([nH]c1)cccc2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29N3/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)30-19-17-29(18-20-30)16-15-24-21-28-26-14-8-7-13-25(24)26/h1-14,21,27-28H,15-20H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.566 g/mol  logS: -5.14145  SlogP: 2.37887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671371  Sterimol/B1: 2.3611  Sterimol/B2: 3.4708  Sterimol/B3: 4.90264
  Sterimol/B4: 9.55306  Sterimol/L: 18.3158 
 
 Surface and Volume Properties
  Accessible surface: 724.372  Positive charged surface: 480.713  Negative charged surface: 238.933  Volume: 431.625
  Hydrophobic surface: 645.816  Hydrophilic surface: 78.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01114914
CHEMSTAR-ZINC04525215