MMsINC Database Search


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MMsINC code: MMs00496986

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2C)cccc3)C(=O)C2C1CC=CC2

InChI:

InChI=1/C19H20N2O2/c1-12-13(14-6-4-5-9-17(14)20-12)10-11-21-18(22)15-7-2-3-8-16(15)19(21)23/h2-6,9,15-16,20H,7-8,10-11H2,1H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8899 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -2.55739	SlogP: 2.96999	Reactive groups: 0

Topological Properties
Globularity: 0.051976	Sterimol/B1: 2.11031	Sterimol/B2: 3.45196	Sterimol/B3: 3.50557
Sterimol/B4: 8.10707	Sterimol/L: 15.9453

Surface and Volume Properties
Accessible surface: 543.085	Positive charged surface: 335.435	Negative charged surface: 202.655	Volume: 303.875
Hydrophobic surface: 429.802	Hydrophilic surface: 113.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.