MMsINC Database Search


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MMsINC code: MMs00342122

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1cccc(C2N(N=C(C2)c2ccc(OC)cc2)C(=O)C)c1O

InChI:

InChI=1/C19H20N2O4/c1-12(22)21-17(15-5-4-6-18(25-3)19(15)23)11-16(20-21)13-7-9-14(24-2)10-8-13/h4-10,17,23H,11H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.429 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.50789	SlogP: 3.2025	Reactive groups: 0

Topological Properties
Globularity: 0.0709329	Sterimol/B1: 2.27755	Sterimol/B2: 3.83425	Sterimol/B3: 4.22958
Sterimol/B4: 9.36056	Sterimol/L: 17.4741

Surface and Volume Properties
Accessible surface: 601.813	Positive charged surface: 416.64	Negative charged surface: 185.173	Volume: 324.125
Hydrophobic surface: 503.025	Hydrophilic surface: 98.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.