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ENAMINE-ZINC05602841

 MMsINC code: MMs01626566
Type: Ionized
Formula: C26H36NO2+
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)C[NH+]1CC2(CC(CC1C2)(C)C)C
InChI:   InChI=1/C26H35NO2/c1-25(2)14-22-15-26(3,18-25)19-27(22)16-23(28)17-29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-24,28H,14-19H2,1-3H3/p+1/t22-,23+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.579 g/mol  logS: -5.35324  SlogP: 3.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114086  Sterimol/B1: 2.13413  Sterimol/B2: 5.37447  Sterimol/B3: 6.11174
  Sterimol/B4: 7.03742  Sterimol/L: 17.2814 
 
 Surface and Volume Properties
  Accessible surface: 715.738  Positive charged surface: 498.028  Negative charged surface: 217.71  Volume: 429.875
  Hydrophobic surface: 635.284  Hydrophilic surface: 80.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01626565
ENAMINE-ZINC05602841