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CHEMDIV-ZINC06901236

 MMsINC code: MMs01059163
Type: Neutral
Formula: C28H30N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCc1ccc(cc1)C)Cc1ccccc1C
InChI:   InChI=1/C28H30N2O2/c1-19-8-11-22(12-9-19)14-15-29-17-25-24-13-10-20(2)16-26(24)30(27(25)28(31)32)18-23-7-5-4-6-21(23)3/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)=127.761 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: 0.0743589  Sterimol/B1: 4.34354  Sterimol/B2: 4.37522  Sterimol/B3: 6.48926
  Sterimol/B4: 6.56592  Sterimol/L: 18.8871 
 
 Surface and Volume Properties
  Accessible surface: 732.459  Positive charged surface: 459.28  Negative charged surface: 267.937  Volume: 437.375
  Hydrophobic surface: 643.41  Hydrophilic surface: 89.049
 
 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.