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ASINEX-ZINC04965977

MMsINC code: MMs00414876

Type: Neutral
Formula: C19H24N4O3
SMILES:   O(C)c1cc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)ccc1OC
InChI:   InChI=1/C19H24N4O3/c1-13-6-9-20-19(21-13)23-10-7-14(8-11-23)18(24)22-15-4-5-16(25-2)17(12-15)26-3/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -3.53633  SlogP: 2.65732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227282  Sterimol/B1: 2.54129  Sterimol/B2: 3.69792  Sterimol/B3: 4.10093
  Sterimol/B4: 6.52642  Sterimol/L: 20.0982 
 
 Surface and Volume Properties
  Accessible surface: 645.341  Positive charged surface: 515.248  Negative charged surface: 130.093  Volume: 343.875
  Hydrophobic surface: 563.176  Hydrophilic surface: 82.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.