MMsINC Database Search


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MMsINC code: MMs00271220

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.588 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.86606	SlogP: 2.84379	Reactive groups: 0

Topological Properties
Globularity: 0.052077	Sterimol/B1: 1.969	Sterimol/B2: 3.09839	Sterimol/B3: 3.97805
Sterimol/B4: 8.12651	Sterimol/L: 16.7914

Surface and Volume Properties
Accessible surface: 546.725	Positive charged surface: 356.099	Negative charged surface: 186.128	Volume: 280.5
Hydrophobic surface: 438.389	Hydrophilic surface: 108.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.