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IBS-ZINC05276233

 MMsINC code: MMs01936730
Type: Neutral
Formula: C18H30N2O
SMILES:   O(C(C)C)c1ccc(cc1)CNC1CC(N(CC1C)C)C
InChI:   InChI=1/C18H30N2O/c1-13(2)21-17-8-6-16(7-9-17)11-19-18-10-15(4)20(5)12-14(18)3/h6-9,13-15,18-19H,10-12H2,1-5H3/t14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.451 g/mol  logS: -2.80943  SlogP: 3.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110131  Sterimol/B1: 2.25364  Sterimol/B2: 2.79013  Sterimol/B3: 5.01513
  Sterimol/B4: 7.68964  Sterimol/L: 15.0863 
 
 Surface and Volume Properties
  Accessible surface: 588.066  Positive charged surface: 435.243  Negative charged surface: 152.823  Volume: 323.375
  Hydrophobic surface: 491.61  Hydrophilic surface: 96.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01936731
IBS-ZINC05276233