MMsINC Database Search


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MMsINC code: MMs00100932

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n12c(-c3n(cc(c3)-c3ccccc3)CC1)ccc2C

InChI:

InChI=1/C17H16N2/c1-13-7-8-16-17-11-15(14-5-3-2-4-6-14)12-18(17)9-10-19(13)16/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1944 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.31193	SlogP: 4.47842	Reactive groups: 0

Topological Properties
Globularity: 0.0126915	Sterimol/B1: 2.76562	Sterimol/B2: 3.03375	Sterimol/B3: 4.40775
Sterimol/B4: 4.50756	Sterimol/L: 16.0674

Surface and Volume Properties
Accessible surface: 492.432	Positive charged surface: 284.855	Negative charged surface: 207.576	Volume: 258.75
Hydrophobic surface: 469.198	Hydrophilic surface: 23.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.