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CHEMDIV-ZINC06744274

 MMsINC code: MMs01008631
Type: Ionized
Formula: C25H36NO2+
SMILES:   O(C)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C25H35NO2/c1-20(2)18-25(27,22-12-14-23(28-3)15-13-22)24(21-10-6-4-7-11-21)19-26-16-8-5-9-17-26/h4,6-7,10-15,20,24,27H,5,8-9,16-19H2,1-3H3/p+1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.09728  SlogP: 4.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197153  Sterimol/B1: 2.15928  Sterimol/B2: 3.59121  Sterimol/B3: 5.99339
  Sterimol/B4: 10.5726  Sterimol/L: 16.4053 
 
 Surface and Volume Properties
  Accessible surface: 679.045  Positive charged surface: 521.376  Negative charged surface: 157.669  Volume: 422.625
  Hydrophobic surface: 610.56  Hydrophilic surface: 68.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01008630
CHEMDIV-ZINC06744274