MMsINC Database Search


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MMsINC code: MMs00072754

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(=O)NCCc1c2c([nH]c1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H20N2O2/c1-14-5-4-6-16(11-14)23-13-19(22)20-10-9-15-12-21-18-8-3-2-7-17(15)18/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7909 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.20102	SlogP: 3.21399	Reactive groups: 0

Topological Properties
Globularity: 0.0426128	Sterimol/B1: 2.52825	Sterimol/B2: 3.10549	Sterimol/B3: 4.80887
Sterimol/B4: 5.52322	Sterimol/L: 19.7372

Surface and Volume Properties
Accessible surface: 606.167	Positive charged surface: 375.309	Negative charged surface: 227.641	Volume: 311.125
Hydrophobic surface: 498.93	Hydrophilic surface: 107.237

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.