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CHEMBRIDGE-ZINC02495866

 MMsINC code: MMs00711456
Type: Neutral
Formula: C25H28N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C25H27N3/c1-2-28-24-11-7-6-10-22(24)23-18-20(12-13-25(23)28)19-26-14-16-27(17-15-26)21-8-4-3-5-9-21/h3-13,18H,2,14-17,19H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.52 g/mol  logS: -5.46033  SlogP: 4.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493507  Sterimol/B1: 2.54232  Sterimol/B2: 3.05266  Sterimol/B3: 4.50899
  Sterimol/B4: 8.02951  Sterimol/L: 18.9508 
 
 Surface and Volume Properties
  Accessible surface: 675.786  Positive charged surface: 448.245  Negative charged surface: 217.591  Volume: 396.625
  Hydrophobic surface: 625.03  Hydrophilic surface: 50.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00711457
CHEMBRIDGE-ZINC02495866