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CHEMBRIDGE-ZINC01799509

 MMsINC code: MMs00698129
Type: Ionized
Formula: C27H34NO3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]CCC(c1ccc(OC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H33NO3/c1-20(2)31-24-13-11-23(12-14-24)25(22-8-6-5-7-9-22)16-17-28-19-21-10-15-26(29-3)27(18-21)30-4/h5-15,18,20,25,28H,16-17,19H2,1-4H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.573 g/mol  logS: -5.58015  SlogP: 5.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645848  Sterimol/B1: 2.36316  Sterimol/B2: 4.27783  Sterimol/B3: 4.59822
  Sterimol/B4: 10.5793  Sterimol/L: 21.8197 
 
 Surface and Volume Properties
  Accessible surface: 812.534  Positive charged surface: 596.921  Negative charged surface: 215.613  Volume: 451.375
  Hydrophobic surface: 730.067  Hydrophilic surface: 82.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00698128
CHEMBRIDGE-ZINC01799509