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COMGENEX-ZINC06706248

 MMsINC code: MMs01189355
Type: Neutral
Formula: C25H32N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC(c1ccccc1OC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H31N3O3/c1-27-18-22(19-7-3-5-9-23(19)27)21(20-8-4-6-10-24(20)30-2)17-25(29)26-11-12-28-13-15-31-16-14-28/h3-10,18,21H,11-17H2,1-2H3,(H,26,29)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -3.51613  SlogP: 2.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115844  Sterimol/B1: 2.1374  Sterimol/B2: 4.85025  Sterimol/B3: 5.5218
  Sterimol/B4: 8.64171  Sterimol/L: 18.8758 
 
 Surface and Volume Properties
  Accessible surface: 728.218  Positive charged surface: 550.809  Negative charged surface: 172.85  Volume: 435.75
  Hydrophobic surface: 644.509  Hydrophilic surface: 83.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01189356
COMGENEX-ZINC06706248