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ENAMINE-ZINC05271209

 MMsINC code: MMs01606719
Type: Neutral
Formula: C25H24N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-19-12-13-27-17-22(26-23(27)14-19)25(30)31-18-24(29)28(15-20-8-4-2-5-9-20)16-21-10-6-3-7-11-21/h2-14,17H,15-16,18H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=73.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.485 g/mol  logS: -5.05876  SlogP: 4.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603908  Sterimol/B1: 2.21209  Sterimol/B2: 5.7669  Sterimol/B3: 5.77916
  Sterimol/B4: 7.59395  Sterimol/L: 18.624 
 
 Surface and Volume Properties
  Accessible surface: 735.413  Positive charged surface: 467.35  Negative charged surface: 268.062  Volume: 411.75
  Hydrophobic surface: 584.237  Hydrophilic surface: 151.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01606720
ENAMINE-ZINC05271209