MMsINC Database Search


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MMsINC code: MMs02219002

Type: Tautomer
Formula: C₁₆H₁₉N

SMILES:

N(C(c1ccccc1C)c1ccccc1)(C)C

InChI:

InChI=1/C16H19N/c1-13-9-7-8-12-15(13)16(17(2)3)14-10-5-4-6-11-14/h4-12,16H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6544 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.49815	SlogP: 3.74152	Reactive groups: 0

Topological Properties
Globularity: 0.385596	Sterimol/B1: 2.30795	Sterimol/B2: 2.51857	Sterimol/B3: 6.18465
Sterimol/B4: 6.82231	Sterimol/L: 11.6897

Surface and Volume Properties
Accessible surface: 455.968	Positive charged surface: 311.949	Negative charged surface: 144.019	Volume: 251.5
Hydrophobic surface: 455.733	Hydrophilic surface: 0.23500000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02219001
NCID-ZINC01555247