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ENAMINE-ZINC05341993

 MMsINC code: MMs01608002
Type: Neutral
Formula: C22H30N4O4
SMILES:   O=C1N(Cc2ccc(cc2)CN2C(=O)C(NC2=O)(CC)CC)C(=O)NC1(CC)CC
InChI:   InChI=1/C22H30N4O4/c1-5-21(6-2)17(27)25(19(29)23-21)13-15-9-11-16(12-10-15)14-26-18(28)22(7-3,8-4)24-20(26)30/h9-12H,5-8,13-14H2,1-4H3,(H,23,29)(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -4.33582  SlogP: 3.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652952  Sterimol/B1: 2.51501  Sterimol/B2: 3.43527  Sterimol/B3: 4.56997
  Sterimol/B4: 7.42717  Sterimol/L: 18.5013 
 
 Surface and Volume Properties
  Accessible surface: 657.549  Positive charged surface: 434.233  Negative charged surface: 223.316  Volume: 399.75
  Hydrophobic surface: 430.823  Hydrophilic surface: 226.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.