MMsINC Database Search


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MMsINC code: MMs00600364

Type: Tautomer
Formula: C₁₈H₂₄N₂

SMILES:

N(C)(C)c1ccc(cc1)CN(Cc1ccccc1)CC

InChI:

InChI=1/C18H24N2/c1-4-20(14-16-8-6-5-7-9-16)15-17-10-12-18(13-11-17)19(2)3/h5-13H,4,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4311 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -3.27885	SlogP: 4.3075	Reactive groups: 0

Topological Properties
Globularity: 0.127095	Sterimol/B1: 2.18589	Sterimol/B2: 2.51538	Sterimol/B3: 5.0978
Sterimol/B4: 8.00167	Sterimol/L: 14.966

Surface and Volume Properties
Accessible surface: 549.298	Positive charged surface: 398.267	Negative charged surface: 151.032	Volume: 300.375
Hydrophobic surface: 517.931	Hydrophilic surface: 31.367

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:

MMs00600363
CHEMBRIDGE-ZINC00277682