MMsINC Database Search


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MMsINC code: MMs01747377

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C18H17N3O/c1-12-5-4-6-14(9-12)21-11-13(10-17(21)22)18-19-15-7-2-3-8-16(15)20-18/h2-9,13H,10-11H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7107 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.94111	SlogP: 3.39182	Reactive groups: 0

Topological Properties
Globularity: 0.0520022	Sterimol/B1: 3.04547	Sterimol/B2: 3.22954	Sterimol/B3: 4.41205
Sterimol/B4: 5.66507	Sterimol/L: 17.5208

Surface and Volume Properties
Accessible surface: 543.007	Positive charged surface: 319.313	Negative charged surface: 223.694	Volume: 286.25
Hydrophobic surface: 468.999	Hydrophilic surface: 74.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.