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ENAMINE-ZINC06160167

 MMsINC code: MMs01659056
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(CC(=O)NCC)C(=O)N(c2ncn(c12)C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C21H25N5O3/c1-2-22-17(27)13-25-20(28)18-19(23-14-26(18)16-10-6-7-11-16)24(21(25)29)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -3.91193  SlogP: 3.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874457  Sterimol/B1: 3.63005  Sterimol/B2: 4.00695  Sterimol/B3: 4.89112
  Sterimol/B4: 9.71715  Sterimol/L: 16.1887 
 
 Surface and Volume Properties
  Accessible surface: 673.262  Positive charged surface: 464.663  Negative charged surface: 208.599  Volume: 378.125
  Hydrophobic surface: 530.062  Hydrophilic surface: 143.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.