MMsINC Database Search


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MMsINC code: MMs00179495

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C20H21N3O3/c1-12-9-16-13-7-5-6-8-15(13)21-20(23(16)22-12)14-10-18(25-3)19(26-4)11-17(14)24-2/h5-11,20-21H,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.719 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.16857	SlogP: 3.95222	Reactive groups: 0

Topological Properties
Globularity: 0.167488	Sterimol/B1: 2.15228	Sterimol/B2: 2.38491	Sterimol/B3: 5.29131
Sterimol/B4: 11.121	Sterimol/L: 13.729

Surface and Volume Properties
Accessible surface: 586.191	Positive charged surface: 446.423	Negative charged surface: 139.768	Volume: 338.625
Hydrophobic surface: 529.852	Hydrophilic surface: 56.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.