MMsINC Database Search


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MMsINC code: MMs01764034

Type: Tautomer
Formula: C₁₆H₁₉N

SMILES:

N(CC(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C16H19N/c1-17(2)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5685 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -2.96026	SlogP: 3.3801	Reactive groups: 0

Topological Properties
Globularity: 0.332585	Sterimol/B1: 2.51015	Sterimol/B2: 2.76889	Sterimol/B3: 4.91766
Sterimol/B4: 8.20467	Sterimol/L: 12.2235

Surface and Volume Properties
Accessible surface: 473.405	Positive charged surface: 325.626	Negative charged surface: 147.779	Volume: 250.75
Hydrophobic surface: 472.794	Hydrophilic surface: 0.61099999999999

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

search links for this molecule:

Parent related molecule:

MMs01764033
IBS-ZINC01249433