MMsINC Database Search


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MMsINC code: MMs02227642

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.079 kcal/mol

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

Topological Properties
Globularity: 0.140758	Sterimol/B1: 3.0364	Sterimol/B2: 4.43328	Sterimol/B3: 5.41258
Sterimol/B4: 7.15055	Sterimol/L: 14.3137

Surface and Volume Properties
Accessible surface: 558.067	Positive charged surface: 399.145	Negative charged surface: 158.921	Volume: 318.625
Hydrophobic surface: 533.123	Hydrophilic surface: 24.944

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:

MMs02227641
NCID-ZINC01566282