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COMGENEX-ZINC06663783

 MMsINC code: MMs01176913
Type: Neutral
Formula: C25H22N3O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1ccccc1)Cc1[nH+]c([nH]c1)-c1ccccc1
InChI:   InChI=1/C25H21N3O3/c29-25(20-9-5-2-6-10-20)28(15-18-11-12-22-23(13-18)31-17-30-22)16-21-14-26-24(27-21)19-7-3-1-4-8-19/h1-14H,15-17H2,(H,26,27)/p+1

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Potential Energy
Epot(MMFF94)=85.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.469 g/mol  logS: -6.33433  SlogP: 4.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820786  Sterimol/B1: 3.61919  Sterimol/B2: 3.65586  Sterimol/B3: 4.59603
  Sterimol/B4: 9.45227  Sterimol/L: 17.1214 
 
 Surface and Volume Properties
  Accessible surface: 672.21  Positive charged surface: 420.971  Negative charged surface: 251.239  Volume: 403.125
  Hydrophobic surface: 528.944  Hydrophilic surface: 143.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01176914
COMGENEX-ZINC06663783