MMsINC Database Search


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MMsINC code: MMs00138671

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(c2c(cc(cc2)C)C1NC(=O)C)CCc1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-13-8-9-17-16(12-13)18(20-14(2)22)19(23)21(17)11-10-15-6-4-3-5-7-15/h3-9,12,18H,10-11H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1681 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.0866	SlogP: 2.85699	Reactive groups: 0

Topological Properties
Globularity: 0.0389052	Sterimol/B1: 2.43845	Sterimol/B2: 3.01827	Sterimol/B3: 3.02668
Sterimol/B4: 9.57138	Sterimol/L: 15.7301

Surface and Volume Properties
Accessible surface: 584.164	Positive charged surface: 345.4	Negative charged surface: 238.764	Volume: 310.375
Hydrophobic surface: 505.951	Hydrophilic surface: 78.213

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.