MMsINC Database Search


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MMsINC code: MMs02227640

Type: Tautomer
Formula: C₂₀H₂₄N₂

SMILES:

N(CCCN1c2c(C3C(C3)c3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C20H24N2/c1-21(2)12-7-13-22-19-10-5-3-8-15(19)17-14-18(17)16-9-4-6-11-20(16)22/h3-6,8-11,17-18H,7,12-14H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.441 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -3.86789	SlogP: 4.3609	Reactive groups: 0

Topological Properties
Globularity: 0.275455	Sterimol/B1: 3.46632	Sterimol/B2: 5.49412	Sterimol/B3: 6.07154
Sterimol/B4: 6.41388	Sterimol/L: 12.6002

Surface and Volume Properties
Accessible surface: 550.419	Positive charged surface: 389.778	Negative charged surface: 160.641	Volume: 313.5
Hydrophobic surface: 529.319	Hydrophilic surface: 21.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02227639
NCID-ZINC01566281