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ASINEX-ZINC02904894

 MMsINC code: MMs00280812
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(C(=O)NCCN(CC)CC)C)CC
InChI:   InChI=1/C19H28N4O2/c1-5-22(6-2)13-12-20-18(24)14(4)17-15-10-8-9-11-16(15)19(25)23(7-3)21-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,20,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.22124  SlogP: 1.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440833  Sterimol/B1: 2.5513  Sterimol/B2: 3.17355  Sterimol/B3: 4.29097
  Sterimol/B4: 9.37519  Sterimol/L: 17.382 
 
 Surface and Volume Properties
  Accessible surface: 648.503  Positive charged surface: 463.831  Negative charged surface: 184.672  Volume: 355.375
  Hydrophobic surface: 494.636  Hydrophilic surface: 153.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00280813
ASINEX-ZINC02904894