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ASINEX-ZINC01353079

 MMsINC code: MMs00243346
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-17-9-10-22-19(12-17)13-20(23(28)26-22)15-27(16-21-8-5-11-30-21)24(29)25-14-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,25,29)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.06942  SlogP: 3.98772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965449  Sterimol/B1: 3.376  Sterimol/B2: 3.93854  Sterimol/B3: 4.4267
  Sterimol/B4: 9.14589  Sterimol/L: 17.6275 
 
 Surface and Volume Properties
  Accessible surface: 708.914  Positive charged surface: 473.867  Negative charged surface: 235.047  Volume: 399.125
  Hydrophobic surface: 617.123  Hydrophilic surface: 91.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.