MMsINC Database Search


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MMsINC code: MMs00830432

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C18H21N3O3/c1-21-14-8-6-5-7-13(14)20-18(21)19-11-12-9-15(22-2)17(24-4)16(10-12)23-3/h5-10H,11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6799 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.01583	SlogP: 3.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0870444	Sterimol/B1: 2.00683	Sterimol/B2: 5.91688	Sterimol/B3: 5.94198
Sterimol/B4: 6.85706	Sterimol/L: 18.1361

Surface and Volume Properties
Accessible surface: 615.982	Positive charged surface: 487.868	Negative charged surface: 128.114	Volume: 319.625
Hydrophobic surface: 552.314	Hydrophilic surface: 63.668

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.