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ENAMINE-ZINC01802390

 MMsINC code: MMs01244648
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.126 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: 0.382552  Sterimol/B1: 2.17371  Sterimol/B2: 3.94019  Sterimol/B3: 8.25935
  Sterimol/B4: 9.38297  Sterimol/L: 15.5175 
 
 Surface and Volume Properties
  Accessible surface: 715.693  Positive charged surface: 554.787  Negative charged surface: 160.906  Volume: 446.625
  Hydrophobic surface: 606.873  Hydrophilic surface: 108.82
 
 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


MMs01244649
ENAMINE-ZINC01802390