MMsINC Database Search


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MMsINC code: MMs00301929

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)CN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C19H18N2O4/c22-16(20-10-13-6-3-9-25-13)11-21-18(23)14-7-1-4-12-5-2-8-15(17(12)14)19(21)24/h1-2,4-5,7-8,13H,3,6,9-11H2,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3036 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.6802	SlogP: 1.731	Reactive groups: 0

Topological Properties
Globularity: 0.0460151	Sterimol/B1: 2.57446	Sterimol/B2: 3.12473	Sterimol/B3: 4.09857
Sterimol/B4: 7.24517	Sterimol/L: 17.6586

Surface and Volume Properties
Accessible surface: 583.951	Positive charged surface: 372.727	Negative charged surface: 200.152	Volume: 312.75
Hydrophobic surface: 465.735	Hydrophilic surface: 118.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.