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PUBCHEM-ZINC04720594

 MMsINC code: MMs03163042
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(NCCCC)CC(c1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C21H25N3O/c1-3-4-11-22-21(25)14-18(17-8-6-5-7-9-17)19-15-23-20-13-16(2)10-12-24(19)20/h5-10,12-13,15,18H,3-4,11,14H2,1-2H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -3.87522  SlogP: 4.209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802706  Sterimol/B1: 2.8074  Sterimol/B2: 3.88873  Sterimol/B3: 4.28155
  Sterimol/B4: 8.17885  Sterimol/L: 19.6128 
 
 Surface and Volume Properties
  Accessible surface: 642.07  Positive charged surface: 432.527  Negative charged surface: 209.542  Volume: 350.5
  Hydrophobic surface: 562.786  Hydrophilic surface: 79.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.