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IFLAB-ZINC04304188

 MMsINC code: MMs02037517
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C(C(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1)C)c1ccccc1
InChI:   InChI=1/C24H27N5O2/c1-18-8-10-20(11-9-18)25-22-12-13-23(27-26-22)28-14-16-29(17-15-28)24(30)19(2)31-21-6-4-3-5-7-21/h3-13,19H,14-17H2,1-2H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.15108  SlogP: 3.64472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365929  Sterimol/B1: 2.34002  Sterimol/B2: 3.58624  Sterimol/B3: 3.64071
  Sterimol/B4: 9.6439  Sterimol/L: 19.8868 
 
 Surface and Volume Properties
  Accessible surface: 726.743  Positive charged surface: 461.039  Negative charged surface: 265.703  Volume: 408.625
  Hydrophobic surface: 611.616  Hydrophilic surface: 115.127
 
 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.