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MMsINC code: MMs02023402

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C(C(=O)NCCCN1CCCCC1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H25N3O2/c1-14-7-4-5-11-22(14)12-6-10-20-19(24)18(23)16-13-21-17-9-3-2-8-15(16)17/h2-3,8-9,13-14,21H,4-7,10-12H2,1H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6424 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -3.33328	SlogP: 2.7313	Reactive groups: 0

Topological Properties
Globularity: 0.0235977	Sterimol/B1: 2.16896	Sterimol/B2: 2.43061	Sterimol/B3: 4.54359
Sterimol/B4: 6.23749	Sterimol/L: 20.0972

Surface and Volume Properties
Accessible surface: 619.974	Positive charged surface: 418.546	Negative charged surface: 195.553	Volume: 329.75
Hydrophobic surface: 478.019	Hydrophilic surface: 141.955

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

MMs02023403
IFLAB-ZINC04163379