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COMGENEX-ZINC04512655

 MMsINC code: MMs01143735
Type: Ionized
Formula: C20H30N3O3+
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CC(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C20H29N3O3/c1-15-7-8-18-17(12-15)23(20(25)14-26-18)13-19(24)21-9-5-11-22-10-4-3-6-16(22)2/h7-8,12,16H,3-6,9-11,13-14H2,1-2H3,(H,21,24)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -3.48332  SlogP: 0.68402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054912  Sterimol/B1: 1.969  Sterimol/B2: 2.89515  Sterimol/B3: 4.69309
  Sterimol/B4: 8.66483  Sterimol/L: 18.0378 
 
 Surface and Volume Properties
  Accessible surface: 660.689  Positive charged surface: 495.819  Negative charged surface: 164.87  Volume: 368.25
  Hydrophobic surface: 546.953  Hydrophilic surface: 113.736
 
 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:


MMs01143734
COMGENEX-ZINC04512655