MMsINC Database Search


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MMsINC code: MMs01071993

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H20N2O2/c1-12-13(2)21-18-8-7-15(10-17(12)18)19(22)20-11-14-5-4-6-16(9-14)23-3/h4-10,21H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4389 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.11305	SlogP: 3.98974	Reactive groups: 0

Topological Properties
Globularity: 0.0407292	Sterimol/B1: 2.79783	Sterimol/B2: 3.04838	Sterimol/B3: 4.8214
Sterimol/B4: 5.73537	Sterimol/L: 18.5403

Surface and Volume Properties
Accessible surface: 601.42	Positive charged surface: 384.469	Negative charged surface: 211.146	Volume: 312.125
Hydrophobic surface: 514.533	Hydrophilic surface: 86.887

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.