MMsINC Database Search


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MMsINC code: MMs03205041

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCO)ccc2NCCCO

InChI:

InChI=1/C19H20N2O4/c22-10-3-8-20-14-6-7-15(21-9-11-23)17-16(14)18(24)12-4-1-2-5-13(12)19(17)25/h1-2,4-7,20-23H,3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3435 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.27461	SlogP: 1.6605	Reactive groups: 0

Topological Properties
Globularity: 0.0166613	Sterimol/B1: 2.55024	Sterimol/B2: 2.60005	Sterimol/B3: 2.85398
Sterimol/B4: 11.2593	Sterimol/L: 16.7079

Surface and Volume Properties
Accessible surface: 600.677	Positive charged surface: 425.303	Negative charged surface: 175.374	Volume: 319.625
Hydrophobic surface: 424.135	Hydrophilic surface: 176.542

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.