MMsINC Database Search


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MMsINC code: MMs00818435

Type: Tautomer
Formula: C₂₀H₂₆N₂

SMILES:

N1(CCN(CC1)CCc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C20H26N2/c1-17-8-9-18(2)20(16-17)22-14-12-21(13-15-22)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.013 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -3.82278	SlogP: 3.66811	Reactive groups: 0

Topological Properties
Globularity: 0.053722	Sterimol/B1: 2.19362	Sterimol/B2: 2.81763	Sterimol/B3: 4.44928
Sterimol/B4: 7.56518	Sterimol/L: 18.2966

Surface and Volume Properties
Accessible surface: 592.481	Positive charged surface: 406.871	Negative charged surface: 185.61	Volume: 324.5
Hydrophobic surface: 581.376	Hydrophilic surface: 11.105

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:

MMs00818434
CHEMBRIDGE-ZINC04981114