MMsINC Database Search


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MMsINC code: MMs02332735

Type: Tautomer
Formula: C₁₅H₁₈N₂

SMILES:

[nH]1c2C3N(CCCC3)CCc2c2c1cccc2

InChI:

InChI=1/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0424 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -2.63717	SlogP: 3.34647	Reactive groups: 0

Topological Properties
Globularity: 0.0506701	Sterimol/B1: 2.88643	Sterimol/B2: 3.33181	Sterimol/B3: 3.96774
Sterimol/B4: 4.6724	Sterimol/L: 13.6694

Surface and Volume Properties
Accessible surface: 443.337	Positive charged surface: 323.75	Negative charged surface: 113.744	Volume: 235.25
Hydrophobic surface: 422.495	Hydrophilic surface: 20.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02332734
NCID-ZINC01703731