MMsINC Database Search


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MMsINC code: MMs00713829

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18N2O3/c23-19(18-11-13-5-1-2-7-16(13)20(24)25-18)21-10-9-14-12-22-17-8-4-3-6-15(14)17/h1-8,12,18,22H,9-11H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7979 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.24232	SlogP: 2.60824	Reactive groups: 0

Topological Properties
Globularity: 0.0399131	Sterimol/B1: 2.55849	Sterimol/B2: 3.07919	Sterimol/B3: 4.44616
Sterimol/B4: 6.00471	Sterimol/L: 18.8828

Surface and Volume Properties
Accessible surface: 603.989	Positive charged surface: 348.163	Negative charged surface: 250.469	Volume: 319.75
Hydrophobic surface: 452.255	Hydrophilic surface: 151.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.