MMsINC Database Search


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MMsINC code: MMs02544779

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ccc(N)cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9726 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.56829	SlogP: 3.501	Reactive groups: 0

Topological Properties
Globularity: 0.0212263	Sterimol/B1: 2.07941	Sterimol/B2: 3.9721	Sterimol/B3: 4.11958
Sterimol/B4: 4.55486	Sterimol/L: 17.2724

Surface and Volume Properties
Accessible surface: 515.336	Positive charged surface: 298.088	Negative charged surface: 206.89	Volume: 260.5
Hydrophobic surface: 379.721	Hydrophilic surface: 135.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.