MMsINC Database Search


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MMsINC code: MMs00849635

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

Oc1ccc(NCc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C16H19NO/c1-12(2)14-5-3-13(4-6-14)11-17-15-7-9-16(18)10-8-15/h3-10,12,17-18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1279 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.09165	SlogP: 4.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0509013	Sterimol/B1: 2.56395	Sterimol/B2: 3.03017	Sterimol/B3: 4.31922
Sterimol/B4: 4.70075	Sterimol/L: 17.0485

Surface and Volume Properties
Accessible surface: 514.818	Positive charged surface: 329.33	Negative charged surface: 185.488	Volume: 258.875
Hydrophobic surface: 404.96	Hydrophilic surface: 109.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.