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COMGENEX-ZINC04382363

 MMsINC code: MMs01135821
Type: Neutral
Formula: C23H26N3O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CCC(CC1)C)c1n2c([nH+]c1)C=CC=C2
InChI:   InChI=1/C23H25N3O3/c1-16-7-10-25(11-8-16)23(27)13-18(17-5-6-20-21(12-17)29-15-28-20)19-14-24-22-4-2-3-9-26(19)22/h2-6,9,12,14,16,18H,7-8,10-11,13,15H2,1H3/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -3.59471  SlogP: 3.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112132  Sterimol/B1: 3.22772  Sterimol/B2: 4.97214  Sterimol/B3: 5.82099
  Sterimol/B4: 7.2386  Sterimol/L: 17.1612 
 
 Surface and Volume Properties
  Accessible surface: 665.97  Positive charged surface: 491.681  Negative charged surface: 174.29  Volume: 388.75
  Hydrophobic surface: 511.38  Hydrophilic surface: 154.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01135822
COMGENEX-ZINC04382363