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CHEMDIV-ZINC00212662

 MMsINC code: MMs00840951
Type: Neutral
Formula: C19H30N2O2
SMILES:   O1C(CN(CC1C)C1CCN(CC1)Cc1ccc(OC)cc1)C
InChI:   InChI=1/C19H30N2O2/c1-15-12-21(13-16(2)23-15)18-8-10-20(11-9-18)14-17-4-6-19(22-3)7-5-17/h4-7,15-16,18H,8-14H2,1-3H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -2.70288  SlogP: 3.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120672  Sterimol/B1: 2.30443  Sterimol/B2: 2.64509  Sterimol/B3: 5.5848
  Sterimol/B4: 7.08605  Sterimol/L: 16.9511 
 
 Surface and Volume Properties
  Accessible surface: 598.449  Positive charged surface: 475.332  Negative charged surface: 123.116  Volume: 334.875
  Hydrophobic surface: 527.021  Hydrophilic surface: 71.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00840952
CHEMDIV-ZINC00212662