MMsINC Database Search


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MMsINC code: MMs02311531

Type: Neutral
Formula: C₂₀H₃₁N₃

SMILES:

n1ccc2c(cccc2)c1NCCCN(CCCC)CCCC

InChI:

InChI=1/C20H31N3/c1-3-5-15-23(16-6-4-2)17-9-13-21-20-19-11-8-7-10-18(19)12-14-22-20/h7-8,10-12,14H,3-6,9,13,15-17H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5025 kcal/mol

Physical Properties
Molecular Weight: 313.489 g/mol	logS: -4.3004	SlogP: 4.939	Reactive groups: 0

Topological Properties
Globularity: 0.0531633	Sterimol/B1: 2.12227	Sterimol/B2: 2.51879	Sterimol/B3: 4.774
Sterimol/B4: 10.7988	Sterimol/L: 17.2378

Surface and Volume Properties
Accessible surface: 672.517	Positive charged surface: 501.731	Negative charged surface: 160.718	Volume: 354
Hydrophobic surface: 596.792	Hydrophilic surface: 75.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules

MMs02311533
NCID-ZINC01676312