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NIH-ZINC04040932

 MMsINC code: MMs02528762
Type: Ionized
Formula: C27H31N2O5+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1cc(OCC=C)
ccc1
InChI:   InChI=1/C27H30N2O5/c1-3-15-34-22-6-4-5-21(18-22)24-23(25(30)20-9-7-19(2)8-10-20)26(31)27(32)29(24)12-11-28-13-16-33-17-14-28/h3-10,18,23-24H,1,11-17H2,2H3/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.554 g/mol  logS: -4.94645  SlogP: 1.52192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120534  Sterimol/B1: 3.50095  Sterimol/B2: 4.1895  Sterimol/B3: 6.15304
  Sterimol/B4: 10.7908  Sterimol/L: 18.8842 
 
 Surface and Volume Properties
  Accessible surface: 807.466  Positive charged surface: 522.25  Negative charged surface: 285.216  Volume: 457.75
  Hydrophobic surface: 607.274  Hydrophilic surface: 200.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02528757
NIH-ZINC04040932