MMsINC Database Search


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MMsINC code: MMs02312711

Type: Tautomer
Formula: C₁₈H₂₂N₂

SMILES:

N(CCCN1c2c(Cc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C18H22N2/c1-19(2)12-7-13-20-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)20/h3-6,8-11H,7,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0193 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.39324	SlogP: 3.68057	Reactive groups: 0

Topological Properties
Globularity: 0.117522	Sterimol/B1: 3.47675	Sterimol/B2: 3.54062	Sterimol/B3: 5.22627
Sterimol/B4: 6.97952	Sterimol/L: 13.1966

Surface and Volume Properties
Accessible surface: 530.671	Positive charged surface: 385.776	Negative charged surface: 144.895	Volume: 289.125
Hydrophobic surface: 521.783	Hydrophilic surface: 8.888

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:

MMs02312710
NCID-ZINC01677753