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ANALYTICONDISCOVERY-ZINC05415676

 MMsINC code: MMs00037353
Type: Neutral
Formula: C23H35N3O2
SMILES:   O=C(NCc1ccccc1)CC1CCN(CC1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H35N3O2/c1-2-19-17-26(23(28)25-21-11-7-4-8-12-21)14-13-20(19)15-22(27)24-16-18-9-5-3-6-10-18/h3,5-6,9-10,19-21H,2,4,7-8,11-17H2,1H3,(H,24,27)(H,25,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -4.13757  SlogP: 4.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693396  Sterimol/B1: 2.38732  Sterimol/B2: 2.49663  Sterimol/B3: 6.17813
  Sterimol/B4: 7.53321  Sterimol/L: 20.8712 
 
 Surface and Volume Properties
  Accessible surface: 698.869  Positive charged surface: 519.103  Negative charged surface: 179.766  Volume: 402.375
  Hydrophobic surface: 608.049  Hydrophilic surface: 90.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.