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PUBCHEM-ZINC05997033

 MMsINC code: MMs03481048
Type: Neutral
Formula: C25H24N3O2+
SMILES:   O(C)c1ccccc1N1CC(CC1=O)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-30-23-14-8-7-13-22(23)27-17-19(15-24(27)29)25-26-20-11-5-6-12-21(20)28(25)16-18-9-3-2-4-10-18/h2-14,19H,15-17H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.486 g/mol  logS: -5.15509  SlogP: 4.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966763  Sterimol/B1: 3.00838  Sterimol/B2: 3.59555  Sterimol/B3: 5.34795
  Sterimol/B4: 8.63313  Sterimol/L: 16.0415 
 
 Surface and Volume Properties
  Accessible surface: 674.018  Positive charged surface: 426.307  Negative charged surface: 247.711  Volume: 395.25
  Hydrophobic surface: 596.435  Hydrophilic surface: 77.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.