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PUBCHEM-ZINC03696036

 MMsINC code: MMs03046070
Type: Ionized
Formula: C27H32NO3+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(OCC)cc1CC
InChI:   InChI=1/C27H31NO3/c1-4-20-15-22(30-5-2)11-12-23(20)27-24-17-26(31-18-19-9-7-6-8-10-19)25(29-3)16-21(24)13-14-28-27/h6-12,15-17,27-28H,4-5,13-14,18H2,1-3H3/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.557 g/mol  logS: -6.28815  SlogP: 4.80604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20798  Sterimol/B1: 2.56417  Sterimol/B2: 5.62962  Sterimol/B3: 7.63869
  Sterimol/B4: 8.33932  Sterimol/L: 16.2092 
 
 Surface and Volume Properties
  Accessible surface: 757.459  Positive charged surface: 553.319  Negative charged surface: 204.14  Volume: 439
  Hydrophobic surface: 671.601  Hydrophilic surface: 85.858
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03046069
PUBCHEM-ZINC03696036