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CHEMDIV-ZINC05152207

 MMsINC code: MMs00993258
Type: Ionized
Formula: C21H29N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C21H28N4O/c1-14-5-6-18-17(10-14)19-20(23-18)21(26)25(13-22-19)8-4-7-24-11-15(2)9-16(3)12-24/h5-6,10,13,15-16,23H,4,7-9,11-12H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -4.13144  SlogP: 2.54282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629901  Sterimol/B1: 3.23222  Sterimol/B2: 3.7309  Sterimol/B3: 4.65404
  Sterimol/B4: 6.20303  Sterimol/L: 18.9424 
 
 Surface and Volume Properties
  Accessible surface: 652.643  Positive charged surface: 472.3  Negative charged surface: 175.259  Volume: 364.75
  Hydrophobic surface: 501.317  Hydrophilic surface: 151.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00993257
CHEMDIV-ZINC05152207