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MMsINC code: MMs01673297

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C(CN1CC(CCC1)C(=O)N)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H21N3O2/c1-11-16(13-6-2-3-7-14(13)19-11)15(21)10-20-8-4-5-12(9-20)17(18)22/h2-3,6-7,12,19H,4-5,8-10H2,1H3,(H2,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5158 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.77839	SlogP: 1.85632	Reactive groups: 0

Topological Properties
Globularity: 0.0592476	Sterimol/B1: 2.16524	Sterimol/B2: 3.05326	Sterimol/B3: 4.50219
Sterimol/B4: 8.2707	Sterimol/L: 16.3123

Surface and Volume Properties
Accessible surface: 544.56	Positive charged surface: 353.406	Negative charged surface: 186.334	Volume: 293.875
Hydrophobic surface: 393.052	Hydrophilic surface: 151.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01673298
ENAMINE-ZINC06553655