MMsINC Database Search


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MMsINC code: MMs01935025

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O1CCCC1CNC1=NC(=O)N2C(=C1)c1cc(OC)c(OC)cc1CC2

InChI:

InChI=1/C19H23N3O4/c1-24-16-8-12-5-6-22-15(14(12)9-17(16)25-2)10-18(21-19(22)23)20-11-13-4-3-7-26-13/h8-10,13H,3-7,11H2,1-2H3,(H,20,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4322 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.44818	SlogP: 2.20347	Reactive groups: 0

Topological Properties
Globularity: 0.0313902	Sterimol/B1: 3.0693	Sterimol/B2: 3.88221	Sterimol/B3: 5.8312
Sterimol/B4: 6.18516	Sterimol/L: 19.1666

Surface and Volume Properties
Accessible surface: 630.347	Positive charged surface: 502.639	Negative charged surface: 127.708	Volume: 338.125
Hydrophobic surface: 522.078	Hydrophilic surface: 108.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.