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PUBCHEM-ZINC02177857

 MMsINC code: MMs02881540
Type: Ionized
Formula: C31H34N5O2+
SMILES:   O1CC[NH+](CC1)Cc1ccc(N2C(N(N=C2C(=O)C)c2cc(C)c(cc2)C)c2c3c([
nH]c2)cccc3)cc1
InChI:   InChI=1/C31H33N5O2/c1-21-8-11-26(18-22(21)2)36-31(28-19-32-29-7-5-4-6-27(28)29)35(30(33-36)23(3)37)25-12-9-24(10-13-25)20-34-14-16-38-17-15-34/h4-13,18-19,31-32H,14-17,20H2,1-3H3/p+1/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.646 g/mol  logS: -6.68494  SlogP: 4.48964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068041  Sterimol/B1: 3.44905  Sterimol/B2: 5.05828  Sterimol/B3: 6.09463
  Sterimol/B4: 8.61832  Sterimol/L: 20.7286 
 
 Surface and Volume Properties
  Accessible surface: 834.349  Positive charged surface: 558.492  Negative charged surface: 275.391  Volume: 516
  Hydrophobic surface: 715.901  Hydrophilic surface: 118.448
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02881539
PUBCHEM-ZINC02177857