MMsINC Database Search


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MMsINC code: MMs01050498

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H20N2O2/c1-13-7-9-16(14(2)11-13)20-18(22)12-21-17-6-4-3-5-15(17)8-10-19(21)23/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3087 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.17759	SlogP: 3.22131	Reactive groups: 0

Topological Properties
Globularity: 0.136629	Sterimol/B1: 2.52579	Sterimol/B2: 3.92874	Sterimol/B3: 5.68486
Sterimol/B4: 6.32875	Sterimol/L: 15.1644

Surface and Volume Properties
Accessible surface: 573.31	Positive charged surface: 349.272	Negative charged surface: 224.039	Volume: 305.5
Hydrophobic surface: 506.735	Hydrophilic surface: 66.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.