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ASINEX-ZINC05001874

 MMsINC code: MMs00431158
Type: Neutral
Formula: C18H25N5O
SMILES:   O=C(NC1CCCCC1)NC(C)c1[nH]nc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C18H25N5O/c1-12-8-10-14(11-9-12)17-21-16(22-23-17)13(2)19-18(24)20-15-6-4-3-5-7-15/h8-11,13,15H,3-7H2,1-2H3,(H2,19,20,24)(H,21,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.432 g/mol  logS: -4.76048  SlogP: 3.56852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481431  Sterimol/B1: 2.48401  Sterimol/B2: 3.63769  Sterimol/B3: 4.09558
  Sterimol/B4: 8.33286  Sterimol/L: 18.7611 
 
 Surface and Volume Properties
  Accessible surface: 636.469  Positive charged surface: 441.327  Negative charged surface: 195.142  Volume: 329.625
  Hydrophobic surface: 500.913  Hydrophilic surface: 135.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.