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SPECS-ZINC04661339

 MMsINC code: MMs03942141
Type: Ionized
Formula: C27H33N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1)CC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H32N2O2/c1-2-22-8-12-25(13-9-22)29-18-16-28(17-19-29)20-26(30)21-31-27-14-10-24(11-15-27)23-6-4-3-5-7-23/h3-15,26,30H,2,16-21H2,1H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -6.39233  SlogP: 3.06077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216198  Sterimol/B1: 2.21659  Sterimol/B2: 2.967  Sterimol/B3: 4.53357
  Sterimol/B4: 5.50865  Sterimol/L: 26.9732 
 
 Surface and Volume Properties
  Accessible surface: 779.021  Positive charged surface: 540.377  Negative charged surface: 234.012  Volume: 442.625
  Hydrophobic surface: 695.387  Hydrophilic surface: 83.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03942140
SPECS-ZINC04661339