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PUBCHEM-ZINC00700275

 MMsINC code: MMs02730732
Type: Neutral
Formula: C21H24N4O2
SMILES:   O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)C(=O)c1ncc(nc1)C
InChI:   InChI=1/C21H24N4O2/c1-15-11-23-19(12-22-15)21(27)24-9-4-7-18(14-24)20(26)25-10-8-16-5-2-3-6-17(16)13-25/h2-3,5-6,11-12,18H,4,7-10,13-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -1.70226  SlogP: 2.48849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044349  Sterimol/B1: 3.4172  Sterimol/B2: 3.54793  Sterimol/B3: 4.28254
  Sterimol/B4: 6.61933  Sterimol/L: 17.4573 
 
 Surface and Volume Properties
  Accessible surface: 624.738  Positive charged surface: 454.249  Negative charged surface: 170.49  Volume: 356.625
  Hydrophobic surface: 547.537  Hydrophilic surface: 77.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.