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CHEMDIV-ZINC04568885

 MMsINC code: MMs00937915
Type: Ionized
Formula: C28H33N2O+
SMILES:   O=C(NC1CCCC1)C([NH+](Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C28H32N2O/c1-22-16-18-25(19-17-22)27(28(31)29-26-14-8-9-15-26)30(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-7,10-13,16-19,26-27H,8-9,14-15,20-21H2,1H3,(H,29,31)/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -6.37015  SlogP: 5.00852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192868  Sterimol/B1: 1.969  Sterimol/B2: 4.07117  Sterimol/B3: 5.14236
  Sterimol/B4: 13.0715  Sterimol/L: 16.5582 
 
 Surface and Volume Properties
  Accessible surface: 716.138  Positive charged surface: 472.021  Negative charged surface: 244.117  Volume: 446.5
  Hydrophobic surface: 693.994  Hydrophilic surface: 22.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00937914
CHEMDIV-ZINC04568885