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MMsINC code: MMs02510555

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

OC(=O)CCC(=O)N1c2c(CC1c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C20H18N2O3/c23-19(9-10-20(24)25)22-17-8-4-1-5-13(17)11-18(22)15-12-21-16-7-3-2-6-14(15)16/h1-8,12,18,21H,9-11H2,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4802 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.48233	SlogP: 3.75857	Reactive groups: 0

Topological Properties
Globularity: 0.0961824	Sterimol/B1: 2.44297	Sterimol/B2: 3.46208	Sterimol/B3: 4.07469
Sterimol/B4: 9.83736	Sterimol/L: 15.3886

Surface and Volume Properties
Accessible surface: 577.144	Positive charged surface: 331.103	Negative charged surface: 243.216	Volume: 315.5
Hydrophobic surface: 415.607	Hydrophilic surface: 161.537

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02510556
NCID-ZINC05890385