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IFLAB-ZINC03007694

MMsINC code: MMs02004530

Type: Neutral
Formula: C21H28N4O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCCN(C)C
InChI:   InChI=1/C21H28N4O4/c1-23(2)9-5-8-22-21(28)20(27)17-14-25(18-7-4-3-6-16(17)18)15-19(26)24-10-12-29-13-11-24/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -2.50399  SlogP: 1.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328391  Sterimol/B1: 2.89864  Sterimol/B2: 4.39314  Sterimol/B3: 5.62938
  Sterimol/B4: 7.56148  Sterimol/L: 19.41 
 
 Surface and Volume Properties
  Accessible surface: 712.943  Positive charged surface: 546.362  Negative charged surface: 161.212  Volume: 392.125
  Hydrophobic surface: 587.099  Hydrophilic surface: 125.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02004531
IFLAB-ZINC03007694