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MMsINC code: MMs02039307

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O1CCOC1CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H21N3O2/c1-2-4-14-13(3-1)17-16(18-14)12-5-7-19(8-6-12)11-15-20-9-10-21-15/h1-4,12,15H,5-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.704 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.31111	SlogP: 2.1152	Reactive groups: 0

Topological Properties
Globularity: 0.0887531	Sterimol/B1: 2.98177	Sterimol/B2: 3.2328	Sterimol/B3: 4.36077
Sterimol/B4: 5.60022	Sterimol/L: 15.9212

Surface and Volume Properties
Accessible surface: 532.981	Positive charged surface: 404.39	Negative charged surface: 128.591	Volume: 280.625
Hydrophobic surface: 472.804	Hydrophilic surface: 60.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02039308
IFLAB-ZINC04315240