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CHEMBRIDGE-ZINC04842537

 MMsINC code: MMs00799854
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(C(CC)C)c1ccccc1OCCCN1CCN(CC1)C
InChI:   InChI=1/C18H30N2O2/c1-4-16(2)22-18-9-6-5-8-17(18)21-15-7-10-20-13-11-19(3)12-14-20/h5-6,8-9,16H,4,7,10-15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.48822  SlogP: 2.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429721  Sterimol/B1: 2.22825  Sterimol/B2: 2.55331  Sterimol/B3: 5.26275
  Sterimol/B4: 8.92343  Sterimol/L: 17.7387 
 
 Surface and Volume Properties
  Accessible surface: 629.022  Positive charged surface: 511.417  Negative charged surface: 117.605  Volume: 333.375
  Hydrophobic surface: 576.707  Hydrophilic surface: 52.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00799855
CHEMBRIDGE-ZINC04842537