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ASINEX-ZINC04949939

MMsINC code: MMs00410968

Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccc(cc1)C)N1CCNCC1)C
InChI:   InChI=1/C19H24N6O2/c1-13-4-6-14(7-5-13)12-25-15-16(22(2)19(27)23(3)17(15)26)21-18(25)24-10-8-20-9-11-24/h4-7,20H,8-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -3.37508  SlogP: 1.55762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165463  Sterimol/B1: 2.14517  Sterimol/B2: 3.07394  Sterimol/B3: 5.21438
  Sterimol/B4: 10.6703  Sterimol/L: 13.3066 
 
 Surface and Volume Properties
  Accessible surface: 609.815  Positive charged surface: 479.025  Negative charged surface: 130.79  Volume: 353.375
  Hydrophobic surface: 483.077  Hydrophilic surface: 126.738
 
 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


MMs00410969
ASINEX-ZINC04949939