MMsINC Database Search


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MMsINC code: MMs00063724

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H20N2O2/c1-2-14-8-10-17(11-9-14)21-13-15(12-18(21)22)19(23)20-16-6-4-3-5-7-16/h3-11,15H,2,12-13H2,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0435 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.25379	SlogP: 3.24057	Reactive groups: 0

Topological Properties
Globularity: 0.0218996	Sterimol/B1: 2.71735	Sterimol/B2: 3.51603	Sterimol/B3: 3.81486
Sterimol/B4: 5.24002	Sterimol/L: 19.4521

Surface and Volume Properties
Accessible surface: 579.229	Positive charged surface: 362.056	Negative charged surface: 217.173	Volume: 309.625
Hydrophobic surface: 484.839	Hydrophilic surface: 94.39

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

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.