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MMsINC code: MMs02861119

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

OC(CNC1CC1)c1cc(N)ccc1

InChI:

InChI=1/C11H16N2O/c12-9-3-1-2-8(6-9)11(14)7-13-10-4-5-10/h1-3,6,10-11,13-14H,4-5,7,12H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3434 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.1961	SlogP: 1.1497	Reactive groups: 0

Topological Properties
Globularity: 0.0667122	Sterimol/B1: 2.41513	Sterimol/B2: 2.55122	Sterimol/B3: 4.04097
Sterimol/B4: 5.64529	Sterimol/L: 13.2679

Surface and Volume Properties
Accessible surface: 436.167	Positive charged surface: 292.582	Negative charged surface: 143.585	Volume: 202.75
Hydrophobic surface: 276.724	Hydrophilic surface: 159.443

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02861120
PUBCHEM-ZINC02035641