MMsINC Database Search


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MMsINC code: MMs02194541

Type: Neutral
Formula: C₂₃H₁₆N₂O₃

SMILES:

Oc1ccc(cc1)C1(Cc2[nH]c3c(n2)cccc3)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H16N2O3/c26-15-11-9-14(10-12-15)23(13-20-24-18-7-3-4-8-19(18)25-20)21(27)16-5-1-2-6-17(16)22(23)28/h1-12,26H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.683 kcal/mol

Physical Properties
Molecular Weight: 368.392 g/mol	logS: -5.44097	SlogP: 3.82817	Reactive groups: 0

Topological Properties
Globularity: 0.103879	Sterimol/B1: 2.48679	Sterimol/B2: 3.15386	Sterimol/B3: 5.14052
Sterimol/B4: 7.9537	Sterimol/L: 16.5159

Surface and Volume Properties
Accessible surface: 588.844	Positive charged surface: 319.626	Negative charged surface: 269.218	Volume: 338.75
Hydrophobic surface: 453.624	Hydrophilic surface: 135.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.