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ASINEX-ZINC01360096

 MMsINC code: MMs00245996
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C)c1ccc(cc1)CCN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)C(CC)CC
InChI:   InChI=1/C24H29N3O3/c1-4-18(5-2)24(29)27(15-14-17-10-12-19(30-3)13-11-17)16-22-25-21-9-7-6-8-20(21)23(28)26-22/h6-13,18H,4-5,14-16H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.57912  SlogP: 3.97607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211558  Sterimol/B1: 2.44035  Sterimol/B2: 5.20093  Sterimol/B3: 7.10864
  Sterimol/B4: 7.21416  Sterimol/L: 16.5286 
 
 Surface and Volume Properties
  Accessible surface: 687.149  Positive charged surface: 448.768  Negative charged surface: 238.381  Volume: 410.25
  Hydrophobic surface: 546.704  Hydrophilic surface: 140.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.