MMsINC Database Search


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MMsINC code: MMs00445516

Type: Tautomer
Formula: C₁₉H₂₄N₂

SMILES:

N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3236 kcal/mol

Physical Properties
Molecular Weight: 280.415 g/mol	logS: -3.45471	SlogP: 3.87494	Reactive groups: 0

Topological Properties
Globularity: 0.253535	Sterimol/B1: 4.1636	Sterimol/B2: 4.22729	Sterimol/B3: 5.60643
Sterimol/B4: 6.60941	Sterimol/L: 12.402

Surface and Volume Properties
Accessible surface: 549.878	Positive charged surface: 400.666	Negative charged surface: 149.212	Volume: 305.25
Hydrophobic surface: 542.871	Hydrophilic surface: 7.0070000000001

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:

MMs00445515
AURORAFEINCHEMIE-ZINC00020245