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IFLAB-ZINC04583170

 MMsINC code: MMs02061083
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C(C(=O)N1CCN(CC1)c1nnc(NCc2ccccc2)cc1)C)c1ccccc1
InChI:   InChI=1/C24H27N5O2/c1-19(31-21-10-6-3-7-11-21)24(30)29-16-14-28(15-17-29)23-13-12-22(26-27-23)25-18-20-8-4-2-5-9-20/h2-13,19H,14-18H2,1H3,(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.6212  SlogP: 3.4712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373152  Sterimol/B1: 2.27782  Sterimol/B2: 4.07755  Sterimol/B3: 4.97658
  Sterimol/B4: 6.86804  Sterimol/L: 23.041 
 
 Surface and Volume Properties
  Accessible surface: 733.533  Positive charged surface: 458.439  Negative charged surface: 275.094  Volume: 412.625
  Hydrophobic surface: 595.213  Hydrophilic surface: 138.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.