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COMGENEX-ZINC04875022

 MMsINC code: MMs01164941
Type: Ionized
Formula: C27H41N2O2+
SMILES:   O(CC)c1ccc(cc1)CN(C(=O)c1ccc(cc1)CC)C(CCC[NH+](CC)CC)C
InChI:   InChI=1/C27H40N2O2/c1-6-23-12-16-25(17-13-23)27(30)29(22(5)11-10-20-28(7-2)8-3)21-24-14-18-26(19-15-24)31-9-4/h12-19,22H,6-11,20-21H2,1-5H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.637 g/mol  logS: -5.81832  SlogP: 4.64987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978455  Sterimol/B1: 2.43463  Sterimol/B2: 4.60695  Sterimol/B3: 4.82425
  Sterimol/B4: 12.749  Sterimol/L: 19.3417 
 
 Surface and Volume Properties
  Accessible surface: 790.66  Positive charged surface: 570.599  Negative charged surface: 220.061  Volume: 476.125
  Hydrophobic surface: 642.172  Hydrophilic surface: 148.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs01164940
COMGENEX-ZINC04875022