MMsINC Database Search


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MMsINC code: MMs01616474

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1cc(ccc1)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O2/c1-3-13-5-4-6-16(11-13)19-17(21)14-7-9-15(10-8-14)18-12(2)20/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.667 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.55346	SlogP: 3.45967	Reactive groups: 0

Topological Properties
Globularity: 0.015799	Sterimol/B1: 2.15209	Sterimol/B2: 2.24892	Sterimol/B3: 3.46402
Sterimol/B4: 6.31878	Sterimol/L: 18.4622

Surface and Volume Properties
Accessible surface: 547.625	Positive charged surface: 331.094	Negative charged surface: 216.531	Volume: 282.125
Hydrophobic surface: 436.711	Hydrophilic surface: 110.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.