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CHEMDIV-ZINC06782087

 MMsINC code: MMs01022219
Type: Neutral
Formula: C27H30N2O2
SMILES:   O1CCCC1CNC(=O)c1ccc(-n2c3CCC(Cc3cc2-c2ccccc2)C)cc1
InChI:   InChI=1/C27H30N2O2/c1-19-9-14-25-22(16-19)17-26(20-6-3-2-4-7-20)29(25)23-12-10-21(11-13-23)27(30)28-18-24-8-5-15-31-24/h2-4,6-7,10-13,17,19,24H,5,8-9,14-16,18H2,1H3,(H,28,30)/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.38633  SlogP: 5.17784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537648  Sterimol/B1: 2.43399  Sterimol/B2: 4.01686  Sterimol/B3: 4.5609
  Sterimol/B4: 11.4644  Sterimol/L: 19.682 
 
 Surface and Volume Properties
  Accessible surface: 735.401  Positive charged surface: 512.987  Negative charged surface: 222.414  Volume: 424.125
  Hydrophobic surface: 657.332  Hydrophilic surface: 78.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.