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CHEMDIV-ZINC06737086

 MMsINC code: MMs01005200
Type: Ionized
Formula: C26H29N2O2+
SMILES:   OC(C[NH+](Cc1ccccc1)Cc1ccccc1)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C26H28N2O2/c1-20(29)28-15-14-23-16-24(12-13-25(23)28)26(30)19-27(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22/h2-13,16,26,30H,14-15,17-19H2,1H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -4.85253  SlogP: 3.54257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525744  Sterimol/B1: 2.46476  Sterimol/B2: 5.04853  Sterimol/B3: 6.08604
  Sterimol/B4: 6.63983  Sterimol/L: 19.3764 
 
 Surface and Volume Properties
  Accessible surface: 702.343  Positive charged surface: 445.482  Negative charged surface: 256.861  Volume: 420.875
  Hydrophobic surface: 617.686  Hydrophilic surface: 84.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01005199
CHEMDIV-ZINC06737086