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CHEMDIV-ZINC00096632

 MMsINC code: MMs00832465
Type: Neutral
Formula: C17H26N2O
SMILES:   OC(CN(CC)CC)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C17H26N2O/c1-5-18(6-2)11-15(20)12-19-14(4)13(3)16-9-7-8-10-17(16)19/h7-10,15,20H,5-6,11-12H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.39242  SlogP: 3.22724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939676  Sterimol/B1: 2.30497  Sterimol/B2: 3.73667  Sterimol/B3: 5.32346
  Sterimol/B4: 6.65985  Sterimol/L: 14.0942 
 
 Surface and Volume Properties
  Accessible surface: 550.37  Positive charged surface: 370.136  Negative charged surface: 174.541  Volume: 301.625
  Hydrophobic surface: 479.427  Hydrophilic surface: 70.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00832466
CHEMDIV-ZINC00096632