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IBS-ZINC04794503

 MMsINC code: MMs01894006
Type: Ionized
Formula: C27H35N2O2+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)CCCCCCOc1c2c(ccc1)cccc2
InChI:   InChI=1/C27H34N2O2/c1-30-27-15-7-6-14-25(27)29-20-18-28(19-21-29)17-8-2-3-9-22-31-26-16-10-12-23-11-4-5-13-24(23)26/h4-7,10-16H,2-3,8-9,17-22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.589 g/mol  logS: -5.91469  SlogP: 4.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397514  Sterimol/B1: 2.19798  Sterimol/B2: 3.3431  Sterimol/B3: 6.17645
  Sterimol/B4: 7.43061  Sterimol/L: 25.1417 
 
 Surface and Volume Properties
  Accessible surface: 791.833  Positive charged surface: 586.124  Negative charged surface: 195.304  Volume: 451.375
  Hydrophobic surface: 757.884  Hydrophilic surface: 33.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01894005
IBS-ZINC04794503