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COMGENEX-ZINC06676097

 MMsINC code: MMs01178459
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6928 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: 0.209856  Sterimol/B1: 1.969  Sterimol/B2: 3.34945  Sterimol/B3: 6.4383
  Sterimol/B4: 9.56032  Sterimol/L: 15.4081 
 
 Surface and Volume Properties
  Accessible surface: 624.072  Positive charged surface: 423.721  Negative charged surface: 199.258  Volume: 384.875
  Hydrophobic surface: 453.689  Hydrophilic surface: 170.383
 
 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


MMs01178460
COMGENEX-ZINC06676097