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IFLAB-ZINC04193207

 MMsINC code: MMs02027582
Type: Neutral
Formula: C24H25N3O2
SMILES:   O1c2c3CCCN4CCCc(c34)cc2C=C(C(=O)Nc2cc(C)c(cc2)C)C1=N
InChI:   InChI=1/C24H25N3O2/c1-14-7-8-18(11-15(14)2)26-24(28)20-13-17-12-16-5-3-9-27-10-4-6-19(21(16)27)22(17)29-23(20)25/h7-8,11-13,25H,3-6,9-10H2,1-2H3,(H,26,28)/b25-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -6.62431  SlogP: 4.39395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259769  Sterimol/B1: 3.17987  Sterimol/B2: 3.62574  Sterimol/B3: 4.7566
  Sterimol/B4: 4.93341  Sterimol/L: 19.5746 
 
 Surface and Volume Properties
  Accessible surface: 659.748  Positive charged surface: 460.338  Negative charged surface: 199.411  Volume: 376.25
  Hydrophobic surface: 556.894  Hydrophilic surface: 102.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.