MMsINC Database Search


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MMsINC code: MMs02664640

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N(C)(C)c1ccc(N2Cc3c(C2)cccc3)cc1

InChI:

InChI=1/C16H18N2/c1-17(2)15-7-9-16(10-8-15)18-11-13-5-3-4-6-14(13)12-18/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.051 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.13	SlogP: 3.8056	Reactive groups: 0

Topological Properties
Globularity: 0.0241072	Sterimol/B1: 2.29657	Sterimol/B2: 2.67943	Sterimol/B3: 3.32172
Sterimol/B4: 5.21535	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 479.441	Positive charged surface: 340.037	Negative charged surface: 139.404	Volume: 253.875
Hydrophobic surface: 465.496	Hydrophilic surface: 13.945

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.