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COMGENEX-ZINC04908714

 MMsINC code: MMs01167086
Type: Ionized
Formula: C26H35N2O3+
SMILES:   O(Cc1ccccc1)CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCOC
InChI:   InChI=1/C26H34N2O3/c1-22-9-6-7-12-24(22)17-28-14-8-13-25(28)18-27(15-16-30-2)19-26(29)21-31-20-23-10-4-3-5-11-23/h3-14,26,29H,15-21H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -3.81455  SlogP: 3.25302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107654  Sterimol/B1: 3.19893  Sterimol/B2: 3.77328  Sterimol/B3: 4.70191
  Sterimol/B4: 10.0875  Sterimol/L: 18.3468 
 
 Surface and Volume Properties
  Accessible surface: 740.925  Positive charged surface: 525.042  Negative charged surface: 215.883  Volume: 454.125
  Hydrophobic surface: 681.33  Hydrophilic surface: 59.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01167085
COMGENEX-ZINC04908714