MMsINC Database Search


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MMsINC code: MMs00195459

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

n1(-c2cc(N)ccc2C)c(ccc1C)C

InChI:

InChI=1/C13H16N2/c1-9-4-7-12(14)8-13(9)15-10(2)5-6-11(15)3/h4-8H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.432 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -2.0541	SlogP: 2.98476	Reactive groups: 0

Topological Properties
Globularity: 0.405655	Sterimol/B1: 2.35177	Sterimol/B2: 4.59354	Sterimol/B3: 4.72435
Sterimol/B4: 6.50402	Sterimol/L: 11.2127

Surface and Volume Properties
Accessible surface: 424.461	Positive charged surface: 274.958	Negative charged surface: 149.503	Volume: 218.75
Hydrophobic surface: 358.218	Hydrophilic surface: 66.243

Pharmacophoric Properties
Hydrogen bond donors: 1	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.