MMsINC Database Search


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MMsINC code: MMs01955849

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(c1cncnc1-c1ccc(OCc2ccccc2)cc1O)c1ccc(OC)cc1

InChI:

InChI=1/C24H20N2O4/c1-28-18-7-9-19(10-8-18)30-23-14-25-16-26-24(23)21-12-11-20(13-22(21)27)29-15-17-5-3-2-4-6-17/h2-14,16,27H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.947 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -5.97234	SlogP: 5.4955	Reactive groups: 0

Topological Properties
Globularity: 0.0510864	Sterimol/B1: 2.12588	Sterimol/B2: 2.85788	Sterimol/B3: 4.73401
Sterimol/B4: 9.87022	Sterimol/L: 20.548

Surface and Volume Properties
Accessible surface: 702.124	Positive charged surface: 463.302	Negative charged surface: 235.84	Volume: 381.625
Hydrophobic surface: 579.564	Hydrophilic surface: 122.56

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

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Ions/Tautomers related molecules: no related molecules available.