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ASINEX-ZINC04910102

 MMsINC code: MMs00403338
Type: Ionized
Formula: C23H40N3O3+
SMILES:   O(CCCNC(=O)C[NH+]1CCC(NC(=O)C23CC4CC(C2)CC(C3)C4)CC1)CC
InChI:   InChI=1/C23H39N3O3/c1-2-29-9-3-6-24-21(27)16-26-7-4-20(5-8-26)25-22(28)23-13-17-10-18(14-23)12-19(11-17)15-23/h17-20H,2-16H2,1H3,(H,24,27)(H,25,28)/p+1/t17-,18+,19-,23-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.591 g/mol  logS: -4.43105  SlogP: 0.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323333  Sterimol/B1: 2.9283  Sterimol/B2: 3.14528  Sterimol/B3: 4.74996
  Sterimol/B4: 7.17755  Sterimol/L: 24.1001 
 
 Surface and Volume Properties
  Accessible surface: 759.507  Positive charged surface: 633.456  Negative charged surface: 126.05  Volume: 424.5
  Hydrophobic surface: 636.082  Hydrophilic surface: 123.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00403337
ASINEX-ZINC04910102