MMsINC Database Search


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MMsINC code: MMs02738595

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1cccc(-c2nc3c(n2Cc2cccc(OC)c2O)cccc3)c1O

InChI:

InChI=1/C22H20N2O4/c1-27-18-11-5-7-14(20(18)25)13-24-17-10-4-3-9-16(17)23-22(24)15-8-6-12-19(28-2)21(15)26/h3-12,25-26H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.177 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.52901	SlogP: 4.4464	Reactive groups: 0

Topological Properties
Globularity: 0.163528	Sterimol/B1: 2.24262	Sterimol/B2: 2.90888	Sterimol/B3: 5.21441
Sterimol/B4: 10.5802	Sterimol/L: 14.4089

Surface and Volume Properties
Accessible surface: 608.407	Positive charged surface: 410.999	Negative charged surface: 197.409	Volume: 355
Hydrophobic surface: 507.206	Hydrophilic surface: 101.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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.