MMsINC Database Search


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MMsINC code: MMs01177592

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1cccc1CN(C(=O)c1cc2[nH]ccc2cc1)C1CC1

InChI:

InChI=1/C17H16N2O2/c20-17(13-4-3-12-7-8-18-16(12)10-13)19(14-5-6-14)11-15-2-1-9-21-15/h1-4,7-10,14,18H,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.223 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.78677	SlogP: 3.8321	Reactive groups: 0

Topological Properties
Globularity: 0.0518247	Sterimol/B1: 2.24039	Sterimol/B2: 2.74375	Sterimol/B3: 4.16347
Sterimol/B4: 8.12232	Sterimol/L: 15.0247

Surface and Volume Properties
Accessible surface: 501.993	Positive charged surface: 276.907	Negative charged surface: 219.84	Volume: 273.75
Hydrophobic surface: 379.922	Hydrophilic surface: 122.071

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.