MMsINC Database Search


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MMsINC code: MMs02661335

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(n(c1)Cc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C16H16N2/c1-12-7-8-14(9-13(12)2)10-18-11-17-15-5-3-4-6-16(15)18/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5828 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.41433	SlogP: 3.96784	Reactive groups: 0

Topological Properties
Globularity: 0.118825	Sterimol/B1: 2.43466	Sterimol/B2: 4.18949	Sterimol/B3: 4.8577
Sterimol/B4: 5.15173	Sterimol/L: 13.1101

Surface and Volume Properties
Accessible surface: 474.528	Positive charged surface: 287.586	Negative charged surface: 186.942	Volume: 251.25
Hydrophobic surface: 435.783	Hydrophilic surface: 38.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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.