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ASINEX-ZINC04231329

 MMsINC code: MMs00320921
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccccc1NC(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCCO
InChI:   InChI=1/C22H25N3O4/c1-15-8-9-18-16(12-15)13-17(21(27)23-18)14-25(10-5-11-26)22(28)24-19-6-3-4-7-20(19)29-2/h3-4,6-9,12-13,26H,5,10-11,14H2,1-2H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.47997  SlogP: 3.25562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517564  Sterimol/B1: 3.16545  Sterimol/B2: 4.08484  Sterimol/B3: 4.31258
  Sterimol/B4: 8.99004  Sterimol/L: 17.2582 
 
 Surface and Volume Properties
  Accessible surface: 679.264  Positive charged surface: 468.247  Negative charged surface: 211.017  Volume: 381.625
  Hydrophobic surface: 540.116  Hydrophilic surface: 139.148
 
 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.