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ASINEX-ZINC01327083

 MMsINC code: MMs00235697
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccccc1NC(=O)N(CC1=Cc2cc(ccc2NC1=O)CC)CCO
InChI:   InChI=1/C22H25N3O4/c1-3-15-8-9-18-16(12-15)13-17(21(27)23-18)14-25(10-11-26)22(28)24-19-6-4-5-7-20(19)29-2/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.79342  SlogP: 3.11947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134544  Sterimol/B1: 2.48942  Sterimol/B2: 4.88789  Sterimol/B3: 4.89144
  Sterimol/B4: 9.10059  Sterimol/L: 15.6411 
 
 Surface and Volume Properties
  Accessible surface: 679.458  Positive charged surface: 484.295  Negative charged surface: 195.163  Volume: 381.375
  Hydrophobic surface: 536.646  Hydrophilic surface: 142.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.