MMsINC Database Search


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MMsINC code: MMs00236288

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)N2CCCCC2)ccc1OC

InChI:

InChI=1/C19H23N3O3/c1-24-16-9-8-14(13-17(16)25-2)21-18-15(7-6-10-20-18)19(23)22-11-4-3-5-12-22/h6-10,13H,3-5,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.606 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.95337	SlogP: 3.4685	Reactive groups: 0

Topological Properties
Globularity: 0.0601987	Sterimol/B1: 3.58598	Sterimol/B2: 4.36949	Sterimol/B3: 5.55739
Sterimol/B4: 6.82879	Sterimol/L: 16.829

Surface and Volume Properties
Accessible surface: 610.133	Positive charged surface: 481.464	Negative charged surface: 128.669	Volume: 331.5
Hydrophobic surface: 550.113	Hydrophilic surface: 60.02

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.