MMsINC Database Search


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MMsINC code: MMs00833824

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCCCC1C)-c1ccccc1

InChI:

InChI=1/C20H21N3/c1-15-9-7-8-14-23(15)20-17-12-5-6-13-18(17)21-19(22-20)16-10-3-2-4-11-16/h2-6,10-13,15H,7-9,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2723 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -6.14011	SlogP: 4.6756	Reactive groups: 0

Topological Properties
Globularity: 0.130098	Sterimol/B1: 2.36023	Sterimol/B2: 4.9063	Sterimol/B3: 6.16541
Sterimol/B4: 7.41336	Sterimol/L: 13.8913

Surface and Volume Properties
Accessible surface: 556.013	Positive charged surface: 350.388	Negative charged surface: 198.202	Volume: 313.5
Hydrophobic surface: 511.761	Hydrophilic surface: 44.252

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.