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CHEMDIV-ZINC06795568

 MMsINC code: MMs01025144
Type: Neutral
Formula: C28H30N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCc1ccc(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C28H30N2O2/c1-19-4-9-22(10-5-19)14-15-29-17-25-24-13-8-21(3)16-26(24)30(27(25)28(31)32)18-23-11-6-20(2)7-12-23/h4-13,16,29H,14-15,17-18H2,1-3H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.45064  SlogP: 6.17813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459232  Sterimol/B1: 3.10546  Sterimol/B2: 4.55298  Sterimol/B3: 4.91301
  Sterimol/B4: 8.1991  Sterimol/L: 21.4661 
 
 Surface and Volume Properties
  Accessible surface: 761.959  Positive charged surface: 472.443  Negative charged surface: 284.788  Volume: 441.75
  Hydrophobic surface: 668.573  Hydrophilic surface: 93.386
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.