MMsINC Database Search


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MMsINC code: MMs01796595

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C)c1cc2c3N=CN(CCCOC(C)C)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C18H23N3O4/c1-11(2)25-7-5-6-21-10-19-16-12-8-14(23-3)15(24-4)9-13(12)20-17(16)18(21)22/h8-11,20H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0241 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.52415	SlogP: 3.1158	Reactive groups: 0

Topological Properties
Globularity: 0.0345822	Sterimol/B1: 2.4187	Sterimol/B2: 4.31102	Sterimol/B3: 5.16071
Sterimol/B4: 5.24641	Sterimol/L: 19.6861

Surface and Volume Properties
Accessible surface: 639.926	Positive charged surface: 485.078	Negative charged surface: 149.176	Volume: 331.5
Hydrophobic surface: 475.332	Hydrophilic surface: 164.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.