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COMGENEX-ZINC06676096

 MMsINC code: MMs01178457
Type: Neutral
Formula: C23H24N3O3+
SMILES:   O1C(CCC1=O)C(=O)N(Cc1ccccc1-c1ccccc1)Cc1[nH+]ccn1C
InChI:   InChI=1/C23H23N3O3/c1-25-14-13-24-21(25)16-26(23(28)20-11-12-22(27)29-20)15-18-9-5-6-10-19(18)17-7-3-2-4-8-17/h2-10,13-14,20H,11-12,15-16H2,1H3/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=82.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -4.56566  SlogP: 3.6326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192263  Sterimol/B1: 2.28136  Sterimol/B2: 3.53964  Sterimol/B3: 6.05826
  Sterimol/B4: 9.54637  Sterimol/L: 14.8219 
 
 Surface and Volume Properties
  Accessible surface: 625.095  Positive charged surface: 422.793  Negative charged surface: 201.443  Volume: 387.75
  Hydrophobic surface: 452.44  Hydrophilic surface: 172.655
 
 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


MMs01178458
COMGENEX-ZINC06676096