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CHEMDIV-ZINC04894349

 MMsINC code: MMs00961833
Type: Neutral
Formula: C24H32N2O2
SMILES:   O=C1N(CCC=2CCCCC=2)C(c2c1cccc2)C(=O)NC1CCCCCC1
InChI:   InChI=1/C24H32N2O2/c27-23(25-19-12-6-1-2-7-13-19)22-20-14-8-9-15-21(20)24(28)26(22)17-16-18-10-4-3-5-11-18/h8-10,14-15,19,22H,1-7,11-13,16-17H2,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -5.6737  SlogP: 5.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912935  Sterimol/B1: 3.00245  Sterimol/B2: 3.29173  Sterimol/B3: 4.87543
  Sterimol/B4: 9.79685  Sterimol/L: 15.9112 
 
 Surface and Volume Properties
  Accessible surface: 683.263  Positive charged surface: 478.85  Negative charged surface: 204.413  Volume: 396
  Hydrophobic surface: 613.859  Hydrophilic surface: 69.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.