MMsINC Database Search


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MMsINC code: MMs00060078

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H17NO2/c1-12-6-8-13(9-7-12)11-17-16(18)14-4-3-5-15(10-14)19-2/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4033 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.82321	SlogP: 3.20002	Reactive groups: 0

Topological Properties
Globularity: 0.0416577	Sterimol/B1: 2.99475	Sterimol/B2: 3.61681	Sterimol/B3: 3.61855
Sterimol/B4: 5.65026	Sterimol/L: 17.9403

Surface and Volume Properties
Accessible surface: 527.329	Positive charged surface: 333.423	Negative charged surface: 193.905	Volume: 262.625
Hydrophobic surface: 468.245	Hydrophilic surface: 59.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.