MMsINC Database Search


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MMsINC code: MMs02171070

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n12c(\C(=N/Nc3ccccc3)\CC1)c(c1c2cccc1)C

InChI:

InChI=1/C18H17N3/c1-13-15-9-5-6-10-17(15)21-12-11-16(18(13)21)20-19-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7159 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -3.83377	SlogP: 4.43602	Reactive groups: 0

Topological Properties
Globularity: 0.00796232	Sterimol/B1: 2.2364	Sterimol/B2: 2.39073	Sterimol/B3: 2.51242
Sterimol/B4: 6.88969	Sterimol/L: 16.8649

Surface and Volume Properties
Accessible surface: 529.786	Positive charged surface: 312.477	Negative charged surface: 211.908	Volume: 283.75
Hydrophobic surface: 500.96	Hydrophilic surface: 28.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.