MMsINC Database Search


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MMsINC code: MMs01935026

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1778 kcal/mol

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

Topological Properties
Globularity: 0.0239083	Sterimol/B1: 2.8451	Sterimol/B2: 3.54569	Sterimol/B3: 5.91163
Sterimol/B4: 6.13828	Sterimol/L: 19.2706

Surface and Volume Properties
Accessible surface: 631.251	Positive charged surface: 502.289	Negative charged surface: 128.963	Volume: 339.625
Hydrophobic surface: 522.418	Hydrophilic surface: 108.833

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.