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PUBCHEM-ZINC05116306

 MMsINC code: MMs03204065
Type: Ionized
Formula: C24H30N3O2+
SMILES:   O(CCC[NH+]1CCN(CC1)c1cccc(C)c1C)c1cc2NC(=O)C=Cc2cc1
InChI:   InChI=1/C24H29N3O2/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -4.84582  SlogP: 2.44274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434352  Sterimol/B1: 2.28545  Sterimol/B2: 4.02909  Sterimol/B3: 4.36684
  Sterimol/B4: 6.54225  Sterimol/L: 23.1284 
 
 Surface and Volume Properties
  Accessible surface: 712.492  Positive charged surface: 490.186  Negative charged surface: 222.306  Volume: 405.25
  Hydrophobic surface: 599.582  Hydrophilic surface: 112.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03204064
PUBCHEM-ZINC05116306