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ENAMINE-ZINC06543341

 MMsINC code: MMs01669875
Type: Tautomer
Formula: C21H24N4O3
SMILES:   O=C1N(CC(=O)N2CCN(CC2)C)C(=O)NC1(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H24N4O3/c1-21(17-8-7-15-5-3-4-6-16(15)13-17)19(27)25(20(28)22-21)14-18(26)24-11-9-23(2)10-12-24/h3-8,13H,9-12,14H2,1-2H3,(H,22,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.12079  SlogP: 1.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788595  Sterimol/B1: 2.38398  Sterimol/B2: 2.51942  Sterimol/B3: 5.39667
  Sterimol/B4: 8.29554  Sterimol/L: 17.9401 
 
 Surface and Volume Properties
  Accessible surface: 642.171  Positive charged surface: 437.876  Negative charged surface: 192.972  Volume: 362
  Hydrophobic surface: 513.542  Hydrophilic surface: 128.629
 
 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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Parent related molecule:


MMs01669874
ENAMINE-ZINC06543341