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CHEMBLOCK-ZINC04577404

 MMsINC code: MMs00558653
Type: Neutral
Formula: C18H26N2O2
SMILES:   O(CC1C2N(CCC1)CCCC2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C18H26N2O2/c1-14-7-9-16(10-8-14)19-18(21)22-13-15-5-4-12-20-11-3-2-6-17(15)20/h7-10,15,17H,2-6,11-13H2,1H3,(H,19,21)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -3.41846  SlogP: 3.80802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451801  Sterimol/B1: 3.01766  Sterimol/B2: 4.11869  Sterimol/B3: 4.35121
  Sterimol/B4: 5.86223  Sterimol/L: 18.0093 
 
 Surface and Volume Properties
  Accessible surface: 586.595  Positive charged surface: 436.28  Negative charged surface: 150.315  Volume: 310.375
  Hydrophobic surface: 529.545  Hydrophilic surface: 57.05
 
 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


MMs00558654
CHEMBLOCK-ZINC04577404