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COMGENEX-ZINC06677624

 MMsINC code: MMs01180103
Type: Neutral
Formula: C25H22N3O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1n(c[nH+]c1)C)c1cc(ccc1)-c1ccccc1
InChI:   InChI=1/C25H21N3O3/c1-27-16-26-14-22(27)25(29)28(15-18-10-11-23-24(12-18)31-17-30-23)21-9-5-8-20(13-21)19-6-3-2-4-7-19/h2-14,16H,15,17H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=112.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.469 g/mol  logS: -6.02502  SlogP: 4.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213693  Sterimol/B1: 2.46593  Sterimol/B2: 5.00269  Sterimol/B3: 7.63766
  Sterimol/B4: 7.79742  Sterimol/L: 15.6468 
 
 Surface and Volume Properties
  Accessible surface: 663.703  Positive charged surface: 446.017  Negative charged surface: 212.308  Volume: 400.125
  Hydrophobic surface: 495.811  Hydrophilic surface: 167.892
 
 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


MMs01180104
COMGENEX-ZINC06677624