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IBS-ZINC01240141

 MMsINC code: MMs01763036
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(C)c1ccccc1\C=N\NC(=O)CCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C23H25N3O2/c1-28-22-13-7-2-8-17(22)16-24-25-23(27)14-15-26-20-11-5-3-9-18(20)19-10-4-6-12-21(19)26/h2-3,5,7-9,11,13,16H,4,6,10,12,14-15H2,1H3,(H,25,27)/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.76961  SlogP: 4.33544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697337  Sterimol/B1: 2.14425  Sterimol/B2: 5.57627  Sterimol/B3: 6.34817
  Sterimol/B4: 7.18056  Sterimol/L: 19.1677 
 
 Surface and Volume Properties
  Accessible surface: 683.751  Positive charged surface: 483.646  Negative charged surface: 195.11  Volume: 378.125
  Hydrophobic surface: 605.949  Hydrophilic surface: 77.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.