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CHEMDIV-ZINC06877466

 MMsINC code: MMs01052882
Type: Neutral
Formula: C22H24N4O3
SMILES:   O=C1N(CC(=O)N2C1CCCC2)Cc1ccc(cc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C22H24N4O3/c27-20-15-25(22(29)19-5-1-2-11-26(19)20)14-16-6-8-18(9-7-16)21(28)24-13-17-4-3-10-23-12-17/h3-4,6-10,12,19H,1-2,5,11,13-15H2,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -3.05048  SlogP: 2.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102084  Sterimol/B1: 2.80184  Sterimol/B2: 3.59892  Sterimol/B3: 5.35902
  Sterimol/B4: 7.15996  Sterimol/L: 18.2092 
 
 Surface and Volume Properties
  Accessible surface: 661.936  Positive charged surface: 460.402  Negative charged surface: 201.535  Volume: 377.75
  Hydrophobic surface: 526.407  Hydrophilic surface: 135.529
 
 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.