MMsINC Database Search


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MMsINC code: MMs02232051

Type: Tautomer
Formula: C₁₅H₂₂N₂

SMILES:

N(=C(\N1CCCCC1)/c1ccccc1)/C(C)C

InChI:

InChI=1/C15H22N2/c1-13(2)16-15(14-9-5-3-6-10-14)17-11-7-4-8-12-17/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0093 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -2.92836	SlogP: 3.3275	Reactive groups: 0

Topological Properties
Globularity: 0.178457	Sterimol/B1: 2.44155	Sterimol/B2: 2.47226	Sterimol/B3: 4.76464
Sterimol/B4: 8.10113	Sterimol/L: 11.453

Surface and Volume Properties
Accessible surface: 480.062	Positive charged surface: 348.456	Negative charged surface: 131.606	Volume: 255.75
Hydrophobic surface: 428.394	Hydrophilic surface: 51.668

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:

MMs02232050
NCID-ZINC01572226