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CHEMDIV-ZINC03587390

 MMsINC code: MMs00911026
Type: Neutral
Formula: C24H28N2O2
SMILES:   O=C1N(C(C)c2ccccc2)C(c2c1cccc2)C(=O)NC1CCCCCC1
InChI:   InChI=1/C24H28N2O2/c1-17(18-11-5-4-6-12-18)26-22(20-15-9-10-16-21(20)24(26)28)23(27)25-19-13-7-2-3-8-14-19/h4-6,9-12,15-17,19,22H,2-3,7-8,13-14H2,1H3,(H,25,27)/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.80146  SlogP: 4.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886911  Sterimol/B1: 2.75371  Sterimol/B2: 3.67091  Sterimol/B3: 4.13034
  Sterimol/B4: 9.41148  Sterimol/L: 16.8028 
 
 Surface and Volume Properties
  Accessible surface: 637.537  Positive charged surface: 398.598  Negative charged surface: 238.939  Volume: 383.375
  Hydrophobic surface: 569.748  Hydrophilic surface: 67.789
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.