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MMsINC code: MMs02023439

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C(C(=O)N1CCN(CC1)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H21N3O2/c1-3-19-8-10-20(11-9-19)17(22)16(21)15-12(2)18-14-7-5-4-6-13(14)15/h4-7,18H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7342 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.7336	SlogP: 1.82312	Reactive groups: 0

Topological Properties
Globularity: 0.0578523	Sterimol/B1: 3.74811	Sterimol/B2: 3.89644	Sterimol/B3: 3.95244
Sterimol/B4: 6.54083	Sterimol/L: 14.4814

Surface and Volume Properties
Accessible surface: 538.94	Positive charged surface: 355.078	Negative charged surface: 178.679	Volume: 295.5
Hydrophobic surface: 429.579	Hydrophilic surface: 109.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02023440
IFLAB-ZINC04163458