MMsINC Database Search


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MMsINC code: MMs00523619

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

o1c2c(nc1C)cccc2C(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H21N3O3/c1-14-21-18-5-3-4-17(19(18)26-14)20(24)23-12-10-22(11-13-23)15-6-8-16(25-2)9-7-15/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.783 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.96829	SlogP: 3.10722	Reactive groups: 0

Topological Properties
Globularity: 0.13457	Sterimol/B1: 2.32492	Sterimol/B2: 2.51663	Sterimol/B3: 6.60342
Sterimol/B4: 7.93075	Sterimol/L: 17.0235

Surface and Volume Properties
Accessible surface: 614.865	Positive charged surface: 425.02	Negative charged surface: 189.845	Volume: 337.375
Hydrophobic surface: 514.093	Hydrophilic surface: 100.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.