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NCID-ZINC01683587

 MMsINC code: MMs02317227
Type: Ionized
Formula: C24H30ClN2O3+
SMILES:   Clc1ccc(cc1C)C(=O)C([NH+]1CCOCC1)C(N1CCOCC1)c1ccccc1
InChI:   InChI=1/C24H29ClN2O3/c1-18-17-20(7-8-21(18)25)24(28)23(27-11-15-30-16-12-27)22(19-5-3-2-4-6-19)26-9-13-29-14-10-26/h2-8,17,22-23H,9-16H2,1H3/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.968 g/mol  logS: -4.7068  SlogP: 2.28382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.433152  Sterimol/B1: 4.63637  Sterimol/B2: 5.93007  Sterimol/B3: 6.1268
  Sterimol/B4: 6.61278  Sterimol/L: 14.3252 
 
 Surface and Volume Properties
  Accessible surface: 675.909  Positive charged surface: 456.503  Negative charged surface: 219.406  Volume: 424.5
  Hydrophobic surface: 628.324  Hydrophilic surface: 47.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02317226
NCID-ZINC01683587