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ENAMINE-ZINC05951006

 MMsINC code: MMs01648496
Type: Ionized
Formula: C26H32NO4+
SMILES:   O(C)c1ccc(cc1)C(OCC(O)C[NH2+]C(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H31NO4/c1-19(20-7-5-4-6-8-20)27-17-23(28)18-31-26(21-9-13-24(29-2)14-10-21)22-11-15-25(30-3)16-12-22/h4-16,19,23,26-28H,17-18H2,1-3H3/p+1/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.545 g/mol  logS: -5.00486  SlogP: 3.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796769  Sterimol/B1: 3.31931  Sterimol/B2: 4.62186  Sterimol/B3: 4.93617
  Sterimol/B4: 10.3865  Sterimol/L: 17.6774 
 
 Surface and Volume Properties
  Accessible surface: 786.751  Positive charged surface: 559.999  Negative charged surface: 226.752  Volume: 438.625
  Hydrophobic surface: 706.079  Hydrophilic surface: 80.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01648495
ENAMINE-ZINC05951006