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CHEMDIV-ZINC06797226

 MMsINC code: MMs01025713
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C19H23N5O2/c1-2-22-10-4-6-14(22)12-21-17(25)13-24-18-15(7-3-9-20-18)23-11-5-8-16(23)19(24)26/h3,5,7-9,11,14H,2,4,6,10,12-13H2,1H3,(H,21,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -1.92056  SlogP: 1.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571706  Sterimol/B1: 2.42268  Sterimol/B2: 3.16991  Sterimol/B3: 5.47536
  Sterimol/B4: 7.52898  Sterimol/L: 17.0008 
 
 Surface and Volume Properties
  Accessible surface: 630.236  Positive charged surface: 425.669  Negative charged surface: 204.568  Volume: 342.75
  Hydrophobic surface: 495.156  Hydrophilic surface: 135.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01025714
CHEMDIV-ZINC06797226