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ASINEX-ZINC04247015

 MMsINC code: MMs00321546
Type: Neutral
Formula: C23H25N5O3
SMILES:   O1CCN(CC1)CC(=O)N1N=C(CC1c1[nH]c2c(n1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H25N5O3/c1-30-17-8-6-16(7-9-17)20-14-21(23-24-18-4-2-3-5-19(18)25-23)28(26-20)22(29)15-27-10-12-31-13-11-27/h2-9,21H,10-15H2,1H3,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.25299  SlogP: 2.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783011  Sterimol/B1: 3.56589  Sterimol/B2: 4.7516  Sterimol/B3: 6.24251
  Sterimol/B4: 8.45184  Sterimol/L: 18.1014 
 
 Surface and Volume Properties
  Accessible surface: 727.303  Positive charged surface: 524.942  Negative charged surface: 202.361  Volume: 399.375
  Hydrophobic surface: 633.163  Hydrophilic surface: 94.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs00321547
ASINEX-ZINC04247015