MMsINC Database Search


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MMsINC code: MMs03185381

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

o1c(ccc1CNCc1ccncc1)-c1ccccc1

InChI:

InChI=1/C17H16N2O/c1-2-4-15(5-3-1)17-7-6-16(20-17)13-19-12-14-8-10-18-11-9-14/h1-11,19H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4955 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.78189	SlogP: 4.1642	Reactive groups: 0

Topological Properties
Globularity: 0.0679403	Sterimol/B1: 3.38546	Sterimol/B2: 3.4257	Sterimol/B3: 4.18944
Sterimol/B4: 6.04925	Sterimol/L: 16.3665

Surface and Volume Properties
Accessible surface: 542.605	Positive charged surface: 351.328	Negative charged surface: 191.277	Volume: 272.5
Hydrophobic surface: 492.429	Hydrophilic surface: 50.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03185382
PUBCHEM-ZINC04942844