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MMsINC code: MMs02465857

Type: Neutral
Formula: C₁₂H₂₀N₂O

SMILES:

OC(CNCc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C12H20N2O/c1-10(15)8-13-9-11-4-6-12(7-5-11)14(2)3/h4-7,10,13,15H,8-9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5103 kcal/mol

Physical Properties
Molecular Weight: 208.305 g/mol	logS: -1.17746	SlogP: 1.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0527076	Sterimol/B1: 2.78031	Sterimol/B2: 3.45989	Sterimol/B3: 3.85066
Sterimol/B4: 3.88577	Sterimol/L: 15.1316

Surface and Volume Properties
Accessible surface: 471.222	Positive charged surface: 368.638	Negative charged surface: 102.583	Volume: 229.5
Hydrophobic surface: 386.309	Hydrophilic surface: 84.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02465858
NCID-ZINC05488195