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OTAVA-ZINC06142462

 MMsINC code: MMs02605366
Type: Ionized
Formula: C27H41ClN2O2+2
SMILES:   Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)CCO)c1cc(C(C)(C)C)c(O)c(c1)C
(C)(C)C
InChI:   InChI=1/C27H39ClN2O2/c1-26(2,3)22-17-20(18-23(25(22)32)27(4,5)6)24(19-7-9-21(28)10-8-19)30-13-11-29(12-14-30)15-16-31/h7-10,17-18,24,31-32H,11-16H2,1-6H3/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.09 g/mol  logS: -6.60424  SlogP: 2.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361471  Sterimol/B1: 2.67231  Sterimol/B2: 3.3066  Sterimol/B3: 9.13658
  Sterimol/B4: 11.1193  Sterimol/L: 15.4789 
 
 Surface and Volume Properties
  Accessible surface: 780.945  Positive charged surface: 557.352  Negative charged surface: 223.593  Volume: 486.625
  Hydrophobic surface: 609.14  Hydrophilic surface: 171.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02605365
OTAVA-ZINC06142462