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CHEMDIV-ZINC06899587

MMsINC code: MMs01058214

Type: Neutral
Formula: C18H21N5O
SMILES:   O(CC)c1ccccc1Nc1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C18H21N5O/c1-2-24-14-9-6-5-8-13(14)21-17-16-18(20-12-19-17)23-11-7-3-4-10-15(23)22-16/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -4.29612  SlogP: 3.96137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031486  Sterimol/B1: 2.06027  Sterimol/B2: 2.48929  Sterimol/B3: 3.85724
  Sterimol/B4: 9.16867  Sterimol/L: 15.8321 
 
 Surface and Volume Properties
  Accessible surface: 581.542  Positive charged surface: 441.991  Negative charged surface: 139.55  Volume: 313.125
  Hydrophobic surface: 472.283  Hydrophilic surface: 109.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.