MMsINC Database Search


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MMsINC code: MMs02001972

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(c1ccccc1)c1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C17H17N3O/c1-2-15(21)20-16(12-8-4-3-5-9-12)17-18-13-10-6-7-11-14(13)19-17/h3-11,16H,2H2,1H3,(H,18,19)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3926 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.75956	SlogP: 3.274	Reactive groups: 0

Topological Properties
Globularity: 0.15568	Sterimol/B1: 2.10783	Sterimol/B2: 3.9067	Sterimol/B3: 3.94028
Sterimol/B4: 9.02856	Sterimol/L: 14.6559

Surface and Volume Properties
Accessible surface: 543.921	Positive charged surface: 330.968	Negative charged surface: 212.953	Volume: 281.5
Hydrophobic surface: 451.134	Hydrophilic surface: 92.787

Pharmacophoric Properties
Hydrogen bond donors: 3	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.