MMsINC Database Search


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MMsINC code: MMs00111281

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1cc(ccc1)CNc1cc(C)c(cc1)C

InChI:

InChI=1/C14H16N2/c1-11-5-6-14(8-12(11)2)16-10-13-4-3-7-15-9-13/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1726 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.63894	SlogP: 3.57694	Reactive groups: 0

Topological Properties
Globularity: 0.0535594	Sterimol/B1: 3.29161	Sterimol/B2: 3.40595	Sterimol/B3: 3.83016
Sterimol/B4: 5.03363	Sterimol/L: 14.9793

Surface and Volume Properties
Accessible surface: 464.042	Positive charged surface: 310.689	Negative charged surface: 153.353	Volume: 231.125
Hydrophobic surface: 428.573	Hydrophilic surface: 35.469

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.