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IFLAB-ZINC01926583

 MMsINC code: MMs01988212
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C)c1ccc(CN2CCNCC2CCO)c(C)c1C
InChI:   InChI=1/C16H26N2O2/c1-12-13(2)16(20-3)5-4-14(12)11-18-8-7-17-10-15(18)6-9-19/h4-5,15,17,19H,6-11H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.85611  SlogP: 1.73464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114465  Sterimol/B1: 2.4129  Sterimol/B2: 3.04641  Sterimol/B3: 4.18923
  Sterimol/B4: 7.20633  Sterimol/L: 15.4692 
 
 Surface and Volume Properties
  Accessible surface: 525.441  Positive charged surface: 427.871  Negative charged surface: 97.5706  Volume: 292.25
  Hydrophobic surface: 431.156  Hydrophilic surface: 94.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01988213
IFLAB-ZINC01926583