MMsINC Database Search


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MMsINC code: MMs00071144

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1c2c(cc(cc2)C)c(Nc2ccccc2)cc1C

InChI:

InChI=1/C17H16N2/c1-12-8-9-16-15(10-12)17(11-13(2)18-16)19-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6176 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.38105	SlogP: 4.59524	Reactive groups: 0

Topological Properties
Globularity: 0.0425718	Sterimol/B1: 2.2355	Sterimol/B2: 2.91956	Sterimol/B3: 3.09596
Sterimol/B4: 8.35162	Sterimol/L: 14.1611

Surface and Volume Properties
Accessible surface: 496.567	Positive charged surface: 293.065	Negative charged surface: 198.328	Volume: 258.625
Hydrophobic surface: 468.026	Hydrophilic surface: 28.541

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.