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ASINEX-ZINC04980946

MMsINC code: MMs00421158

Type: Neutral
Formula: C19H29N3O3
SMILES:   O(CCCNC(=O)C1N(CCC1)C(=O)Nc1cc(cc(c1)C)C)CC
InChI:   InChI=1/C19H29N3O3/c1-4-25-10-6-8-20-18(23)17-7-5-9-22(17)19(24)21-16-12-14(2)11-15(3)13-16/h11-13,17H,4-10H2,1-3H3,(H,20,23)(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.4038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.459 g/mol  logS: -3.66661  SlogP: 2.84254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636166  Sterimol/B1: 3.71286  Sterimol/B2: 4.31399  Sterimol/B3: 4.55388
  Sterimol/B4: 8.98256  Sterimol/L: 20.1158 
 
 Surface and Volume Properties
  Accessible surface: 697.69  Positive charged surface: 518.996  Negative charged surface: 178.693  Volume: 355.375
  Hydrophobic surface: 605.658  Hydrophilic surface: 92.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.