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MMsINC code: MMs02758106

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C19H18N2O3/c1-2-20-16-6-4-3-5-14(16)15-10-13(7-8-17(15)20)21-11-12(19(23)24)9-18(21)22/h3-8,10,12H,2,9,11H2,1H3,(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8112 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.62186	SlogP: 3.5183	Reactive groups: 0

Topological Properties
Globularity: 0.0253611	Sterimol/B1: 2.12058	Sterimol/B2: 2.3935	Sterimol/B3: 3.89914
Sterimol/B4: 8.31775	Sterimol/L: 16.8444

Surface and Volume Properties
Accessible surface: 549.664	Positive charged surface: 323.677	Negative charged surface: 215.521	Volume: 306.5
Hydrophobic surface: 397.756	Hydrophilic surface: 151.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02758107
PUBCHEM-ZINC01017992