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NCID-ZINC01614200

 MMsINC code: MMs02264118
Type: Neutral
Formula: C19H23N5O2
SMILES:   O1CCCCC1n1ncc2c1nc(OC)nc2NCCc1ccccc1
InChI:   InChI=1/C19H23N5O2/c1-25-19-22-17(20-11-10-14-7-3-2-4-8-14)15-13-21-24(18(15)23-19)16-9-5-6-12-26-16/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,20,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -4.5957  SlogP: 3.28407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431994  Sterimol/B1: 2.57458  Sterimol/B2: 3.46648  Sterimol/B3: 3.83054
  Sterimol/B4: 8.15414  Sterimol/L: 20.1307 
 
 Surface and Volume Properties
  Accessible surface: 649.013  Positive charged surface: 484.791  Negative charged surface: 158.526  Volume: 343.875
  Hydrophobic surface: 562.35  Hydrophilic surface: 86.663
 
 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: no related molecules available.