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MMsINC code: MMs02651976

Type: Tautomer
Formula: C₂₁H₁₈N₂O₃

SMILES:

OC=1N(CC)C(=O)C2C=1C(=O)N(C)C12c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C21H18N2O3/c1-3-23-19(25)16-17(20(23)26)21(22(2)18(16)24)14-10-6-4-8-12(14)13-9-5-7-11-15(13)21/h4-11,17,25H,3H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6153 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.6672	SlogP: 2.942	Reactive groups: 0

Topological Properties
Globularity: 0.330608	Sterimol/B1: 2.21881	Sterimol/B2: 3.82376	Sterimol/B3: 6.88467
Sterimol/B4: 7.2631	Sterimol/L: 13.367

Surface and Volume Properties
Accessible surface: 551.238	Positive charged surface: 330.859	Negative charged surface: 217.601	Volume: 324.375
Hydrophobic surface: 429.744	Hydrophilic surface: 121.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02651975
PUBCHEM-ZINC00302686