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MMsINC code: MMs02549473

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C(Nc1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-11-8-12(2)10-14(9-11)17-15(16(18)19)13-6-4-3-5-7-13/h3-10,15,17H,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1059 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.89292	SlogP: 3.63674	Reactive groups: 0

Topological Properties
Globularity: 0.0913563	Sterimol/B1: 2.19867	Sterimol/B2: 2.86272	Sterimol/B3: 4.8431
Sterimol/B4: 7.29186	Sterimol/L: 14.1889

Surface and Volume Properties
Accessible surface: 510.354	Positive charged surface: 292.689	Negative charged surface: 217.665	Volume: 259.125
Hydrophobic surface: 423.586	Hydrophilic surface: 86.768

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

MMs02549474
OAKWOOD-ZINC04244771