MMsINC Database Search


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MMsINC code: MMs01955827

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(c1ccc(cc1C)C)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C23H20N2O3/c1-14-11-12-19(15(2)13-14)28-23-16-7-4-5-9-18(16)24-22(25-23)17-8-6-10-20(27-3)21(17)26/h4-13,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.389 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.23687	SlogP: 5.42014	Reactive groups: 0

Topological Properties
Globularity: 0.150644	Sterimol/B1: 2.21517	Sterimol/B2: 2.24051	Sterimol/B3: 6.07689
Sterimol/B4: 12.1894	Sterimol/L: 14.7304

Surface and Volume Properties
Accessible surface: 657.37	Positive charged surface: 409.868	Negative charged surface: 240.452	Volume: 360.75
Hydrophobic surface: 588.909	Hydrophilic surface: 68.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.