MMsINC Database Search


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MMsINC code: MMs01787367

Type: Neutral
Formula: C₂₃H₁₆N₂O₂

SMILES:

O(C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C23H16N2O2/c1-27-23(26)20-13-18-16-10-4-5-12-19(16)24-22(18)21(25-20)17-11-6-8-14-7-2-3-9-15(14)17/h2-13,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.079 kcal/mol

Physical Properties
Molecular Weight: 352.393 g/mol	logS: -7.07103	SlogP: 5.3229	Reactive groups: 0

Topological Properties
Globularity: 0.0898555	Sterimol/B1: 1.99266	Sterimol/B2: 3.12828	Sterimol/B3: 4.62384
Sterimol/B4: 10.7444	Sterimol/L: 15.3756

Surface and Volume Properties
Accessible surface: 602.621	Positive charged surface: 335.066	Negative charged surface: 242.564	Volume: 338.125
Hydrophobic surface: 539.683	Hydrophilic surface: 62.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.