MMsINC Database Search


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MMsINC code: MMs02670721

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2n(cc1-c1ccc(cc1)C(C)C)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7203 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.51526	SlogP: 4.171	Reactive groups: 0

Topological Properties
Globularity: 0.032949	Sterimol/B1: 2.37395	Sterimol/B2: 3.6604	Sterimol/B3: 4.2247
Sterimol/B4: 4.87527	Sterimol/L: 15.7953

Surface and Volume Properties
Accessible surface: 484.644	Positive charged surface: 285.695	Negative charged surface: 198.949	Volume: 250.375
Hydrophobic surface: 417.466	Hydrophilic surface: 67.178

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.