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ASINEX-ZINC00753786

 MMsINC code: MMs00156876
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)C(C)c2ccc(cc2)CC(C)C)cc1
InChI:   InChI=1/C24H30N2O2/c1-16(2)13-18-5-7-19(8-6-18)17(3)24(27)25-12-11-20-15-26-23-10-9-21(28-4)14-22(20)23/h5-10,14-17,26H,11-13H2,1-4H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.98348  SlogP: 4.83734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681982  Sterimol/B1: 2.81604  Sterimol/B2: 3.60557  Sterimol/B3: 5.70923
  Sterimol/B4: 7.94575  Sterimol/L: 19.0807 
 
 Surface and Volume Properties
  Accessible surface: 712.83  Positive charged surface: 496.716  Negative charged surface: 211.399  Volume: 398
  Hydrophobic surface: 563.393  Hydrophilic surface: 149.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.