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MMsINC code: MMs02109185

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(CC(O)CN1CCCC1)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C16H22N2O2/c1-12-9-14-15(17-12)5-4-6-16(14)20-11-13(19)10-18-7-2-3-8-18/h4-6,9,13,17,19H,2-3,7-8,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2889 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.28628	SlogP: 2.31182	Reactive groups: 0

Topological Properties
Globularity: 0.0331412	Sterimol/B1: 2.20399	Sterimol/B2: 3.33005	Sterimol/B3: 3.54224
Sterimol/B4: 8.0444	Sterimol/L: 16.8809

Surface and Volume Properties
Accessible surface: 556.898	Positive charged surface: 397.174	Negative charged surface: 154.16	Volume: 281
Hydrophobic surface: 480.736	Hydrophilic surface: 76.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02109186
KEYORGANICS-ZINC01405744