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SPECS-ZINC04406349

 MMsINC code: MMs03938490
Type: Neutral
Formula: C24H24N4O3
SMILES:   O=C(NCC(=O)N(C(C(=O)Nc1ccc(cc1)C)c1ccncc1)C)c1ccccc1
InChI:   InChI=1/C24H24N4O3/c1-17-8-10-20(11-9-17)27-24(31)22(18-12-14-25-15-13-18)28(2)21(29)16-26-23(30)19-6-4-3-5-7-19/h3-15,22H,16H2,1-2H3,(H,26,30)(H,27,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -4.5777  SlogP: 3.05372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674063  Sterimol/B1: 2.51157  Sterimol/B2: 3.71438  Sterimol/B3: 4.58355
  Sterimol/B4: 10.429  Sterimol/L: 20.4995 
 
 Surface and Volume Properties
  Accessible surface: 727.441  Positive charged surface: 461.444  Negative charged surface: 265.998  Volume: 403.625
  Hydrophobic surface: 611.415  Hydrophilic surface: 116.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.