MMsINC Database Search


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MMsINC code: MMs01417992

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(Cc2c3c(ccc2)cccc3)C(=O)NC12CCCCC2

InChI:

InChI=1/C19H20N2O2/c22-17-19(11-4-1-5-12-19)20-18(23)21(17)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-3,6-10H,1,4-5,11-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3282 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.15141	SlogP: 3.8609	Reactive groups: 0

Topological Properties
Globularity: 0.0488769	Sterimol/B1: 3.60313	Sterimol/B2: 3.64099	Sterimol/B3: 4.30203
Sterimol/B4: 5.17003	Sterimol/L: 16.3987

Surface and Volume Properties
Accessible surface: 531.193	Positive charged surface: 311.099	Negative charged surface: 209.269	Volume: 300.25
Hydrophobic surface: 446.503	Hydrophilic surface: 84.69

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.