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MMsINC code: MMs02846110

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NCCNC(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H20N2O/c1-12(2)17-10-11-18-16(19)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,17H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5156 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.83025	SlogP: 2.5676	Reactive groups: 0

Topological Properties
Globularity: 0.0227063	Sterimol/B1: 2.43239	Sterimol/B2: 3.94855	Sterimol/B3: 4.04989
Sterimol/B4: 5.8449	Sterimol/L: 17.1532

Surface and Volume Properties
Accessible surface: 532.088	Positive charged surface: 336.903	Negative charged surface: 183.969	Volume: 272.5
Hydrophobic surface: 439.34	Hydrophilic surface: 92.748

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02846111
PUBCHEM-ZINC02005786