MMsINC Database Search


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MMsINC code: MMs00084305

Type: Neutral
Formula: C₂₁H₂₅N₃

SMILES:

n1c2c(n(CCN3CCCCC3)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H25N3/c1-3-9-18(10-4-1)17-21-22-19-11-5-6-12-20(19)24(21)16-15-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7886 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -3.98538	SlogP: 4.37937	Reactive groups: 0

Topological Properties
Globularity: 0.0957629	Sterimol/B1: 2.18374	Sterimol/B2: 2.42231	Sterimol/B3: 4.956
Sterimol/B4: 10.7334	Sterimol/L: 14.7353

Surface and Volume Properties
Accessible surface: 598.392	Positive charged surface: 403.815	Negative charged surface: 194.577	Volume: 339.25
Hydrophobic surface: 577.061	Hydrophilic surface: 21.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00084307
ASINEX-ZINC00174019