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CHEMDIV-ZINC04911572

 MMsINC code: MMs00964917
Type: Ionized
Formula: C26H35N4O+
SMILES:   O=C(NCCC[NH+](CC)CC)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H34N4O/c1-5-30(6-2)17-9-16-27-26(31)23-18-25(29-24-11-8-7-10-22(23)24)28-21-14-12-20(13-15-21)19(3)4/h7-8,10-15,18-19H,5-6,9,16-17H2,1-4H3,(H,27,31)(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.593 g/mol  logS: -6.28518  SlogP: 4.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286096  Sterimol/B1: 2.16899  Sterimol/B2: 4.68805  Sterimol/B3: 5.45743
  Sterimol/B4: 8.77925  Sterimol/L: 22.0598 
 
 Surface and Volume Properties
  Accessible surface: 798.878  Positive charged surface: 554.534  Negative charged surface: 240.259  Volume: 450.75
  Hydrophobic surface: 626.474  Hydrophilic surface: 172.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964916
CHEMDIV-ZINC04911572