MMsINC Database Search


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MMsINC code: MMs00420727

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)C2C1CC(=CC2)C

InChI:

InChI=1/C19H20N2O2/c1-12-6-7-15-16(10-12)19(23)21(18(15)22)9-8-13-11-20-17-5-3-2-4-14(13)17/h2-6,11,15-16,20H,7-10H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5716 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -2.5744	SlogP: 3.05167	Reactive groups: 0

Topological Properties
Globularity: 0.0268651	Sterimol/B1: 2.48779	Sterimol/B2: 3.44136	Sterimol/B3: 3.6048
Sterimol/B4: 5.93439	Sterimol/L: 17.408

Surface and Volume Properties
Accessible surface: 560.866	Positive charged surface: 347.894	Negative charged surface: 207.897	Volume: 302.875
Hydrophobic surface: 431.54	Hydrophilic surface: 129.326

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.