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OTAVA-ZINC06142462

 MMsINC code: MMs02605365
Type: Neutral
Formula: C27H39ClN2O2
SMILES:   Clc1ccc(cc1)C(N1CCN(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/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.074 g/mol  logS: -6.65302  SlogP: 5.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342316  Sterimol/B1: 2.19097  Sterimol/B2: 6.02293  Sterimol/B3: 7.85008
  Sterimol/B4: 8.71908  Sterimol/L: 15.4837 
 
 Surface and Volume Properties
  Accessible surface: 761.818  Positive charged surface: 514.207  Negative charged surface: 247.611  Volume: 467.375
  Hydrophobic surface: 595.966  Hydrophilic surface: 165.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02605366
OTAVA-ZINC06142462