MMsINC Database Search


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MMsINC code: MMs03081858

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1ccc(N(Cc2[nH]ccn2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H17N3O/c1-13-2-4-14(5-3-13)20(12-17-18-10-11-19-17)15-6-8-16(21)9-7-15/h2-11,21H,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8029 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.45206	SlogP: 4.02842	Reactive groups: 0

Topological Properties
Globularity: 0.138719	Sterimol/B1: 3.09142	Sterimol/B2: 3.85013	Sterimol/B3: 4.23686
Sterimol/B4: 7.54982	Sterimol/L: 13.6979

Surface and Volume Properties
Accessible surface: 522.572	Positive charged surface: 347.858	Negative charged surface: 174.714	Volume: 282.25
Hydrophobic surface: 412.349	Hydrophilic surface: 110.223

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.