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CHEMDIV-ZINC04674605

 MMsINC code: MMs00941328
Type: Ionized
Formula: C24H32N5O+
SMILES:   O1CC[NH+](CC1)CCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CCCCC
InChI:   InChI=1/C24H31N5O/c1-3-4-5-8-19-18(2)20(17-25)24-27-21-9-6-7-10-22(21)29(24)23(19)26-11-12-28-13-15-30-16-14-28/h6-7,9-10,26H,3-5,8,11-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -5.51307  SlogP: 2.60058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909683  Sterimol/B1: 2.18415  Sterimol/B2: 3.56108  Sterimol/B3: 3.61901
  Sterimol/B4: 11.767  Sterimol/L: 15.067 
 
 Surface and Volume Properties
  Accessible surface: 719.094  Positive charged surface: 512.003  Negative charged surface: 207.091  Volume: 422.875
  Hydrophobic surface: 557.653  Hydrophilic surface: 161.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00941327
CHEMDIV-ZINC04674605