MMsINC Database Search


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MMsINC code: MMs01221035

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O1N=C(CC1CN(Cc1cc(OC)ccc1)C(=O)COC)c1cccnc1

InChI:

InChI=1/C20H23N3O4/c1-25-14-20(24)23(12-15-5-3-7-17(9-15)26-2)13-18-10-19(22-27-18)16-6-4-8-21-11-16/h3-9,11,18H,10,12-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.885 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.71746	SlogP: 2.5248	Reactive groups: 0

Topological Properties
Globularity: 0.0445666	Sterimol/B1: 2.51272	Sterimol/B2: 2.5391	Sterimol/B3: 4.74784
Sterimol/B4: 9.56727	Sterimol/L: 20.0241

Surface and Volume Properties
Accessible surface: 654.707	Positive charged surface: 485.323	Negative charged surface: 169.384	Volume: 360.125
Hydrophobic surface: 555.176	Hydrophilic surface: 99.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.