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PUBCHEM-ZINC05930002

 MMsINC code: MMs03448830
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(NN=C1CCC(CC1)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H25N3O/c1-24(2)20-14-10-18(11-15-20)21(25)23-22-19-12-8-17(9-13-19)16-6-4-3-5-7-16/h3-7,10-11,14-15,17H,8-9,12-13H2,1-2H3,(H,23,25)/b22-19-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.33006  SlogP: 4.1962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446604  Sterimol/B1: 3.68293  Sterimol/B2: 3.94452  Sterimol/B3: 4.4018
  Sterimol/B4: 5.45867  Sterimol/L: 19.6736 
 
 Surface and Volume Properties
  Accessible surface: 636.086  Positive charged surface: 429.002  Negative charged surface: 207.084  Volume: 348.75
  Hydrophobic surface: 573.843  Hydrophilic surface: 62.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.