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ASINEX-ZINC04848232

MMsINC code: MMs00378620

Type: Neutral
Formula: C24H32N4O3
SMILES:   O=C(N(CC(=O)NC(CC)(C)C)c1ccccc1CC)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C24H32N4O3/c1-5-18-11-7-8-12-19(18)28(17-22(30)27-24(3,4)6-2)23(31)15-14-21(29)26-20-13-9-10-16-25-20/h7-13,16H,5-6,14-15,17H2,1-4H3,(H,27,30)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.32603  SlogP: 3.70067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870887  Sterimol/B1: 2.52912  Sterimol/B2: 3.61319  Sterimol/B3: 7.20893
  Sterimol/B4: 7.91978  Sterimol/L: 21.1139 
 
 Surface and Volume Properties
  Accessible surface: 744.14  Positive charged surface: 501.108  Negative charged surface: 243.032  Volume: 428.25
  Hydrophobic surface: 571.931  Hydrophilic surface: 172.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.