MMsINC Database Search


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MMsINC code: MMs03019043

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C(C)c1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C16H17NO2/c1-12(16(18)19)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4573 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.18188	SlogP: 3.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0625743	Sterimol/B1: 2.46497	Sterimol/B2: 2.4778	Sterimol/B3: 4.67841
Sterimol/B4: 5.02702	Sterimol/L: 16.7603

Surface and Volume Properties
Accessible surface: 514.944	Positive charged surface: 308.42	Negative charged surface: 206.524	Volume: 261
Hydrophobic surface: 390.384	Hydrophilic surface: 124.56

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

MMs03019044
PUBCHEM-ZINC03601678