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IFLAB-ZINC04330722

 MMsINC code: MMs02042482
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(Nc1ccccc1CC)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O2/c1-4-18-9-5-6-10-21(18)26-24(30)23(29)25-17-22(28-15-7-8-16-28)19-11-13-20(14-12-19)27(2)3/h5-6,9-14,22H,4,7-8,15-17H2,1-3H3,(H,25,29)(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.58081  SlogP: 3.30227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781901  Sterimol/B1: 2.01253  Sterimol/B2: 5.42464  Sterimol/B3: 5.66448
  Sterimol/B4: 8.70048  Sterimol/L: 17.2371 
 
 Surface and Volume Properties
  Accessible surface: 746.751  Positive charged surface: 547.377  Negative charged surface: 199.374  Volume: 421
  Hydrophobic surface: 650.267  Hydrophilic surface: 96.484
 
 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


MMs02042483
IFLAB-ZINC04330722