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PUBCHEM-ZINC02191383

MMsINC code: MMs02883848

Type: Neutral
Formula: C22H30N4O
SMILES:   O=C(NCCNc1cc(nc2c1cccc2C)C)C1=CC(NC1(C)C)(C)C
InChI:   InChI=1/C22H30N4O/c1-14-8-7-9-16-18(12-15(2)25-19(14)16)23-10-11-24-20(27)17-13-21(3,4)26-22(17,5)6/h7-9,12-13,26H,10-11H2,1-6H3,(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -4.15634  SlogP: 3.46654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279945  Sterimol/B1: 3.49878  Sterimol/B2: 3.61459  Sterimol/B3: 5.24402
  Sterimol/B4: 5.51241  Sterimol/L: 19.3711 
 
 Surface and Volume Properties
  Accessible surface: 690.519  Positive charged surface: 467.298  Negative charged surface: 217.751  Volume: 383.75
  Hydrophobic surface: 546.398  Hydrophilic surface: 144.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02883849
PUBCHEM-ZINC02191383