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MMsINC code: MMs00876063

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(O)=O)C1CCCC1

InChI:

InChI=1/C18H18N2O3/c1-19-14-9-5-4-8-12(14)15-13(18(22)23)10-20(17(21)16(15)19)11-6-2-3-7-11/h4-5,8-11H,2-3,6-7H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7165 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.11817	SlogP: 3.3614	Reactive groups: 0

Topological Properties
Globularity: 0.049108	Sterimol/B1: 1.97139	Sterimol/B2: 3.33	Sterimol/B3: 3.50668
Sterimol/B4: 8.86464	Sterimol/L: 15.0464

Surface and Volume Properties
Accessible surface: 520.346	Positive charged surface: 337.581	Negative charged surface: 176.926	Volume: 291
Hydrophobic surface: 407.858	Hydrophilic surface: 112.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00876064
CHEMDIV-ZINC02456096