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ENAMINE-ZINC06787705

 MMsINC code: MMs01697573
Type: Neutral
Formula: C25H36N2O2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CNCC1(N(C)C)CCCCC1
InChI:   InChI=1/C25H36N2O2/c1-27(2)25(16-10-5-11-17-25)20-26-18-23(28)19-29-24(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-4,6-9,12-15,23-24,26,28H,5,10-11,16-20H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.575 g/mol  logS: -4.20241  SlogP: 4.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884747  Sterimol/B1: 3.64292  Sterimol/B2: 3.8916  Sterimol/B3: 5.13881
  Sterimol/B4: 7.32958  Sterimol/L: 17.5749 
 
 Surface and Volume Properties
  Accessible surface: 733.138  Positive charged surface: 527.056  Negative charged surface: 206.082  Volume: 424.125
  Hydrophobic surface: 684.695  Hydrophilic surface: 48.443
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01697574
ENAMINE-ZINC06787705