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ENAMINE-ZINC01802391

 MMsINC code: MMs01244651
Type: Ionized
Formula: C27H41N2O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CCCC1)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/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.638 g/mol  logS: -6.52994  SlogP: 4.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408093  Sterimol/B1: 2.1511  Sterimol/B2: 3.58321  Sterimol/B3: 9.06575
  Sterimol/B4: 9.43827  Sterimol/L: 14.9561 
 
 Surface and Volume Properties
  Accessible surface: 740.28  Positive charged surface: 588.623  Negative charged surface: 151.657  Volume: 460.5
  Hydrophobic surface: 625.985  Hydrophilic surface: 114.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01244650
ENAMINE-ZINC01802391