MMsINC Database Search


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MMsINC code: MMs00767616

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)CC

InChI:

InChI=1/C19H20N2O2/c1-3-19(23)21-17(15-6-4-5-7-18(15)22)12-16(20-21)14-10-8-13(2)9-11-14/h4-11,17,22H,3,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9542 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.08282	SlogP: 3.88382	Reactive groups: 0

Topological Properties
Globularity: 0.0925943	Sterimol/B1: 2.4992	Sterimol/B2: 3.41542	Sterimol/B3: 4.58719
Sterimol/B4: 9.52362	Sterimol/L: 14.7601

Surface and Volume Properties
Accessible surface: 570.177	Positive charged surface: 359.762	Negative charged surface: 210.416	Volume: 309.625
Hydrophobic surface: 477.323	Hydrophilic surface: 92.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.