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ENAMINE-ZINC01802391

 MMsINC code: MMs01244650
Type: Neutral
Formula: C27H40N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(N1CCCC1)c1ccc(N(C)C)cc1)C(C)(C)C
InChI:   InChI=1/C27H40N2O/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)24(29-15-9-10-16-29)19-11-13-21(14-12-19)28(7)8/h11-14,17-18,24,30H,9-10,15-16H2,1-8H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.63 g/mol  logS: -6.55433  SlogP: 6.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372614  Sterimol/B1: 2.04212  Sterimol/B2: 3.23761  Sterimol/B3: 8.85657
  Sterimol/B4: 8.91517  Sterimol/L: 15.1712 
 
 Surface and Volume Properties
  Accessible surface: 719.459  Positive charged surface: 552.08  Negative charged surface: 167.38  Volume: 451.5
  Hydrophobic surface: 606.284  Hydrophilic surface: 113.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01244651
ENAMINE-ZINC01802391