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ENAMINE-ZINC06052485

 MMsINC code: MMs01651848
Type: Ionized
Formula: C27H39N2O2+
SMILES:   O(CC(O)CNCC1([NH+]2CCCCC2)CCCCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H38N2O2/c30-25(21-31-26-14-12-24(13-15-26)23-10-4-1-5-11-23)20-28-22-27(16-6-2-7-17-27)29-18-8-3-9-19-29/h1,4-5,10-15,25,28,30H,2-3,6-9,16-22H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.621 g/mol  logS: -5.52483  SlogP: 3.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460807  Sterimol/B1: 3.45237  Sterimol/B2: 4.67521  Sterimol/B3: 5.61459
  Sterimol/B4: 6.60121  Sterimol/L: 21.6345 
 
 Surface and Volume Properties
  Accessible surface: 763.612  Positive charged surface: 556.799  Negative charged surface: 202.474  Volume: 457.75
  Hydrophobic surface: 710.517  Hydrophilic surface: 53.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01651847
ENAMINE-ZINC06052485