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IFLAB-ZINC04583879

 MMsINC code: MMs02061722
Type: Neutral
Formula: C24H31N3O4
SMILES:   O1C=C(OCC(=O)NC2CCCC2)C(=O)C=C1CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H31N3O4/c28-22-14-21(30-17-23(22)31-18-24(29)25-20-8-4-5-9-20)16-27-12-10-26(11-13-27)15-19-6-2-1-3-7-19/h1-3,6-7,14,17,20H,4-5,8-13,15-16,18H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.18316  SlogP: 2.4706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482887  Sterimol/B1: 2.61119  Sterimol/B2: 3.89883  Sterimol/B3: 5.34662
  Sterimol/B4: 8.69259  Sterimol/L: 22.2971 
 
 Surface and Volume Properties
  Accessible surface: 763.891  Positive charged surface: 533.751  Negative charged surface: 230.14  Volume: 416
  Hydrophobic surface: 654.33  Hydrophilic surface: 109.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02061723
IFLAB-ZINC04583879