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COMGENEX-ZINC06839021

 MMsINC code: MMs01216893
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C(NCCc1ccccc1)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23N3O3/c29-25(26-14-13-18-7-2-1-3-8-18)16-22(19-9-6-10-20(15-19)28(30)31)23-17-27-24-12-5-4-11-21(23)24/h1-12,15,17,22,27H,13-14,16H2,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.02636  SlogP: 4.95697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10434  Sterimol/B1: 4.10401  Sterimol/B2: 4.33316  Sterimol/B3: 4.76401
  Sterimol/B4: 7.80831  Sterimol/L: 19.3413 
 
 Surface and Volume Properties
  Accessible surface: 720.91  Positive charged surface: 383.17  Negative charged surface: 333.06  Volume: 399.25
  Hydrophobic surface: 562.352  Hydrophilic surface: 158.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: no related molecules available.