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COMGENEX-ZINC04585476

 MMsINC code: MMs01148939
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(C)c1cc(ccc1OC)CNCCCN1CCCCC1C
InChI:   InChI=1/C18H30N2O2/c1-15-7-4-5-11-20(15)12-6-10-19-14-16-8-9-17(21-2)18(13-16)22-3/h8-9,13,15,19H,4-7,10-12,14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.40716  SlogP: 3.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644294  Sterimol/B1: 2.04372  Sterimol/B2: 3.07402  Sterimol/B3: 4.76283
  Sterimol/B4: 7.53512  Sterimol/L: 18.6808 
 
 Surface and Volume Properties
  Accessible surface: 631.483  Positive charged surface: 529.184  Negative charged surface: 102.299  Volume: 329.375
  Hydrophobic surface: 572.748  Hydrophilic surface: 58.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01148940
COMGENEX-ZINC04585476