MMsINC Database Search


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MMsINC code: MMs01667891

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O=C1N(c2c(N=C1C)cc(cc2)C(OCC(=O)NC1CCCC1)=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.089 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.93025	SlogP: 2.3611	Reactive groups: 0

Topological Properties
Globularity: 0.0238195	Sterimol/B1: 2.55931	Sterimol/B2: 2.59651	Sterimol/B3: 4.38398
Sterimol/B4: 7.81416	Sterimol/L: 19.6666

Surface and Volume Properties
Accessible surface: 642.914	Positive charged surface: 438.521	Negative charged surface: 204.393	Volume: 341.625
Hydrophobic surface: 494.098	Hydrophilic surface: 148.816

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.