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ASINEX-ZINC04988757

 MMsINC code: MMs00424568
Type: Neutral
Formula: C19H27N5O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(C)C)N1CCN(CC1)C
InChI:   InChI=1/C19H27N5O2/c1-13(2)14-4-6-15(7-5-14)20-18(26)16-12-17(25)22-19(21-16)24-10-8-23(3)9-11-24/h4-7,13,16H,8-12H2,1-3H3,(H,20,26)(H,21,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -3.5587  SlogP: 1.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643832  Sterimol/B1: 2.7036  Sterimol/B2: 2.95038  Sterimol/B3: 5.21533
  Sterimol/B4: 6.86245  Sterimol/L: 18.5648 
 
 Surface and Volume Properties
  Accessible surface: 649.164  Positive charged surface: 491.738  Negative charged surface: 157.426  Volume: 355.25
  Hydrophobic surface: 494.933  Hydrophilic surface: 154.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00424569
ASINEX-ZINC04988757