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ENAMINE-ZINC02939297

 MMsINC code: MMs01288601
Type: Ionized
Formula: C25H28N5O+
SMILES:   O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C25H27N5O/c1-2-30-22-8-4-3-7-20(22)21-17-19(10-11-23(21)30)27-25(31)18-28-13-15-29(16-14-28)24-9-5-6-12-26-24/h3-12,17H,2,13-16,18H2,1H3,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.533 g/mol  logS: -4.74198  SlogP: 2.8194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504917  Sterimol/B1: 2.05419  Sterimol/B2: 3.99189  Sterimol/B3: 6.10453
  Sterimol/B4: 7.06531  Sterimol/L: 21.2396 
 
 Surface and Volume Properties
  Accessible surface: 731.551  Positive charged surface: 503.819  Negative charged surface: 216.961  Volume: 421.75
  Hydrophobic surface: 625.626  Hydrophilic surface: 105.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01288600
ENAMINE-ZINC02939297