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CHEMDIV-ZINC06899741

 MMsINC code: MMs01058307
Type: Neutral
Formula: C27H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C27H28N2O2/c1-19-12-14-21(15-13-19)18-29-25-11-7-6-10-23(25)24(26(29)27(30)31)17-28-16-20(2)22-8-4-3-5-9-22/h3-15,20,28H,16-18H2,1-2H3,(H,30,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.70457  SlogP: 6.12232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600063  Sterimol/B1: 2.23119  Sterimol/B2: 2.87504  Sterimol/B3: 5.66191
  Sterimol/B4: 8.47458  Sterimol/L: 20.4104 
 
 Surface and Volume Properties
  Accessible surface: 725.942  Positive charged surface: 432.712  Negative charged surface: 288.097  Volume: 424.625
  Hydrophobic surface: 615.919  Hydrophilic surface: 110.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.