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PUBCHEM-ZINC06071432

 MMsINC code: MMs03524264
Type: Neutral
Formula: C23H27N4O2+
SMILES:   O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C23H26N4O2/c1-16-5-2-3-7-19(16)23(28)24-17-8-9-21-20(13-17)25-22-15-26(10-11-27(21)22)14-18-6-4-12-29-18/h2-3,5,7-9,13,18H,4,6,10-12,14-15H2,1H3,(H,24,28)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.66524  SlogP: 3.54352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241381  Sterimol/B1: 2.32911  Sterimol/B2: 3.45954  Sterimol/B3: 4.09434
  Sterimol/B4: 7.89583  Sterimol/L: 21.5276 
 
 Surface and Volume Properties
  Accessible surface: 688.448  Positive charged surface: 506.474  Negative charged surface: 181.975  Volume: 385
  Hydrophobic surface: 589.751  Hydrophilic surface: 98.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.