MMsINC Database Search


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MMsINC code: MMs01732675

Type: Tautomer
Formula: C₁₇H₂₀N₂

SMILES:

n1ccccc1NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C17H20N2/c1-2-8-15(9-3-1)17(11-5-6-12-17)14-19-16-10-4-7-13-18-16/h1-4,7-10,13H,5-6,11-12,14H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.06 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.39577	SlogP: 4.0055	Reactive groups: 0

Topological Properties
Globularity: 0.129813	Sterimol/B1: 2.50037	Sterimol/B2: 3.27169	Sterimol/B3: 3.58376
Sterimol/B4: 8.40768	Sterimol/L: 13.6824

Surface and Volume Properties
Accessible surface: 490.224	Positive charged surface: 323.206	Negative charged surface: 167.019	Volume: 271.75
Hydrophobic surface: 461.2	Hydrophilic surface: 29.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01732674
IBS-ZINC00209307