MMsINC Database Search


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MMsINC code: MMs02304338

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CC1=NCCc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12H,7-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.28 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.99932	SlogP: 3.30884	Reactive groups: 0

Topological Properties
Globularity: 0.121524	Sterimol/B1: 2.3479	Sterimol/B2: 5.05004	Sterimol/B3: 5.45193
Sterimol/B4: 6.75769	Sterimol/L: 18.2591

Surface and Volume Properties
Accessible surface: 631.379	Positive charged surface: 534.271	Negative charged surface: 97.1075	Volume: 336.625
Hydrophobic surface: 592.015	Hydrophilic surface: 39.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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.