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MMsINC code: MMs00092446

Type: Neutral
Formula: C₁₉H₃₁N₃O

SMILES:

OCCN1CCN(CC1)C1CCN(CC1)Cc1ccccc1C

InChI:

InChI=1/C19H31N3O/c1-17-4-2-3-5-18(17)16-21-8-6-19(7-9-21)22-12-10-20(11-13-22)14-15-23/h2-5,19,23H,6-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5699 kcal/mol

Physical Properties
Molecular Weight: 317.477 g/mol	logS: -2.02471	SlogP: 1.83572	Reactive groups: 0

Topological Properties
Globularity: 0.0730336	Sterimol/B1: 2.51719	Sterimol/B2: 2.56888	Sterimol/B3: 5.19684
Sterimol/B4: 5.91928	Sterimol/L: 17.9884

Surface and Volume Properties
Accessible surface: 597.333	Positive charged surface: 480.606	Negative charged surface: 116.727	Volume: 339.875
Hydrophobic surface: 538.578	Hydrophilic surface: 58.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00092447
ASINEX-ZINC00207697