MMsINC Database Search


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MMsINC code: MMs02007785

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3572 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.41668	SlogP: 3.9685	Reactive groups: 0

Topological Properties
Globularity: 0.0172529	Sterimol/B1: 2.78583	Sterimol/B2: 2.83397	Sterimol/B3: 3.18048
Sterimol/B4: 9.36119	Sterimol/L: 14.9662

Surface and Volume Properties
Accessible surface: 540.415	Positive charged surface: 340.077	Negative charged surface: 200.338	Volume: 277.75
Hydrophobic surface: 459.133	Hydrophilic surface: 81.282

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.