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CHEMBRIDGE-ZINC00755153

 MMsINC code: MMs00643658
Type: Ionized
Formula: C27H29N2O+
SMILES:   O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.542 g/mol  logS: -5.02628  SlogP: 3.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831592  Sterimol/B1: 3.26917  Sterimol/B2: 4.54828  Sterimol/B3: 4.62691
  Sterimol/B4: 7.31646  Sterimol/L: 16.9844 
 
 Surface and Volume Properties
  Accessible surface: 709.562  Positive charged surface: 464.004  Negative charged surface: 245.558  Volume: 422.75
  Hydrophobic surface: 669.355  Hydrophilic surface: 40.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00643657
CHEMBRIDGE-ZINC00755153