MMsINC Database Search


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MMsINC code: MMs02331141

Type: Tautomer
Formula: C₁₈H₂₂N₂

SMILES:

NCCCN1c2c(cccc2)C(c2c1cccc2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2298 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -4.21715	SlogP: 3.8128	Reactive groups: 0

Topological Properties
Globularity: 0.0959932	Sterimol/B1: 2.46827	Sterimol/B2: 4.7183	Sterimol/B3: 5.98232
Sterimol/B4: 6.08017	Sterimol/L: 13.0686

Surface and Volume Properties
Accessible surface: 501.33	Positive charged surface: 331.146	Negative charged surface: 170.184	Volume: 285
Hydrophobic surface: 393.752	Hydrophilic surface: 107.578

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:

MMs02331140
NCID-ZINC01701606