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ENAMINE-ZINC03459591

 MMsINC code: MMs01456380
Type: Neutral
Formula: C22H24N4O4
SMILES:   O=C1N(CC(=O)N(CC(=O)Nc2ccc(cc2)C)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C22H24N4O4/c1-15-9-11-17(12-10-15)23-18(27)13-25(3)19(28)14-26-20(29)22(2,24-21(26)30)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,23,27)(H,24,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -4.66653  SlogP: 2.17062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645171  Sterimol/B1: 2.16195  Sterimol/B2: 3.8194  Sterimol/B3: 4.42764
  Sterimol/B4: 9.15362  Sterimol/L: 19.4675 
 
 Surface and Volume Properties
  Accessible surface: 700.381  Positive charged surface: 437.048  Negative charged surface: 263.333  Volume: 389.125
  Hydrophobic surface: 537.313  Hydrophilic surface: 163.068
 
 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.