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MMsINC code: MMs01737823

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

OC(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)c1ccccc1

InChI:

InChI=1/C20H18N2O3/c1-12(23)22-17(20(24)25)11-15-14-9-5-6-10-16(14)21-18(15)19(22)13-7-3-2-4-8-13/h2-10,17,19,21H,11H2,1H3,(H,24,25)/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.193 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.82281	SlogP: 3.21057	Reactive groups: 0

Topological Properties
Globularity: 0.272575	Sterimol/B1: 2.10088	Sterimol/B2: 4.57448	Sterimol/B3: 6.69081
Sterimol/B4: 7.23012	Sterimol/L: 12.6275

Surface and Volume Properties
Accessible surface: 551	Positive charged surface: 308.032	Negative charged surface: 237.478	Volume: 314.5
Hydrophobic surface: 427.658	Hydrophilic surface: 123.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01737824
IBS-ZINC00489382