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CHEMDIV-ZINC06749668

 MMsINC code: MMs01012386
Type: Neutral
Formula: C22H26N4O4
SMILES:   O=C1N(N=C(n2c1cc1cc(ccc12)C)C)CC(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C22H26N4O4/c1-4-30-22(29)16-6-5-9-24(12-16)20(27)13-25-21(28)19-11-17-10-14(2)7-8-18(17)26(19)15(3)23-25/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.09679  SlogP: 2.38872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698451  Sterimol/B1: 2.17607  Sterimol/B2: 4.43166  Sterimol/B3: 4.92473
  Sterimol/B4: 9.61842  Sterimol/L: 19.7769 
 
 Surface and Volume Properties
  Accessible surface: 706.978  Positive charged surface: 465.855  Negative charged surface: 236.185  Volume: 389.5
  Hydrophobic surface: 559.734  Hydrophilic surface: 147.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.