MMsINC Database Search


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MMsINC code: MMs02693610

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

o1nc(nc1C(C)C)-c1ccc(nc1OCC)-c1ccc(OC)cc1

InChI:

InChI=1/C19H21N3O3/c1-5-24-19-15(17-21-18(12(2)3)25-22-17)10-11-16(20-19)13-6-8-14(23-4)9-7-13/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7502 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -5.62401	SlogP: 4.3293	Reactive groups: 0

Topological Properties
Globularity: 0.0219102	Sterimol/B1: 2.37927	Sterimol/B2: 3.62278	Sterimol/B3: 3.62507
Sterimol/B4: 8.64765	Sterimol/L: 19.6114

Surface and Volume Properties
Accessible surface: 636.113	Positive charged surface: 426.252	Negative charged surface: 204.453	Volume: 330
Hydrophobic surface: 504.594	Hydrophilic surface: 131.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.