MMsINC Database Search


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MMsINC code: MMs01740354

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1nc(nc1CCC)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C18H19N3O3/c1-4-5-16-20-17(21-24-16)14-10-11-15(19-18(14)23-3)12-6-8-13(22-2)9-7-12/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9263 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.61025	SlogP: 3.76827	Reactive groups: 0

Topological Properties
Globularity: 0.0136085	Sterimol/B1: 2.39164	Sterimol/B2: 2.46902	Sterimol/B3: 3.30657
Sterimol/B4: 7.73797	Sterimol/L: 20.407

Surface and Volume Properties
Accessible surface: 604.117	Positive charged surface: 421.275	Negative charged surface: 177.59	Volume: 316
Hydrophobic surface: 507.014	Hydrophilic surface: 97.103

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.