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MMsINC code: MMs03911573

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1c2c(n(c3c2cccc3)C)CCC1CN(C)C

InChI:

InChI=1/C16H20N2O/c1-17(2)10-11-8-9-14-15(16(11)19)12-6-4-5-7-13(12)18(14)3/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9409 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.06663	SlogP: 2.84417	Reactive groups: 0

Topological Properties
Globularity: 0.0644027	Sterimol/B1: 2.36215	Sterimol/B2: 3.26637	Sterimol/B3: 3.3671
Sterimol/B4: 7.80432	Sterimol/L: 13.836

Surface and Volume Properties
Accessible surface: 494.364	Positive charged surface: 382.931	Negative charged surface: 105.844	Volume: 268
Hydrophobic surface: 469.2	Hydrophilic surface: 25.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03911574
RSCI-ZINC00164455