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ENAMINE-ZINC06606429

 MMsINC code: MMs01685035
Type: Neutral
Formula: C21H25N5O2
SMILES:   O=C1c2ccc(nc2N(C=C1C(=O)Nc1n(ncc1)C1CCCCC1)CC)C
InChI:   InChI=1/C21H25N5O2/c1-3-25-13-17(19(27)16-10-9-14(2)23-20(16)25)21(28)24-18-11-12-22-26(18)15-7-5-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=70.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -3.8508  SlogP: 3.73242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397703  Sterimol/B1: 2.81128  Sterimol/B2: 3.79559  Sterimol/B3: 4.54431
  Sterimol/B4: 7.8097  Sterimol/L: 16.8825 
 
 Surface and Volume Properties
  Accessible surface: 664.83  Positive charged surface: 469.411  Negative charged surface: 195.418  Volume: 369.125
  Hydrophobic surface: 558.072  Hydrophilic surface: 106.758
 
 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.