MMsINC Database Search


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MMsINC code: MMs01886917

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C19H20N2O2/c1-3-13-21-17-8-6-5-7-16(17)20-19(21)18(22)14-9-11-15(12-10-14)23-4-2/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1227 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.50979	SlogP: 4.3424	Reactive groups: 0

Topological Properties
Globularity: 0.0222752	Sterimol/B1: 2.22688	Sterimol/B2: 2.46032	Sterimol/B3: 3.28311
Sterimol/B4: 9.59765	Sterimol/L: 16.2908

Surface and Volume Properties
Accessible surface: 583.576	Positive charged surface: 369.625	Negative charged surface: 213.951	Volume: 312
Hydrophobic surface: 495.36	Hydrophilic surface: 88.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.