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MMsINC code: MMs00085393

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NCC1(CCCC1)c1ccccc1)C(N1CCCC1)C

InChI:

InChI=1/C19H28N2O/c1-16(21-13-7-8-14-21)18(22)20-15-19(11-5-6-12-19)17-9-3-2-4-10-17/h2-4,9-10,16H,5-8,11-15H2,1H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6249 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.7019	SlogP: 3.0989	Reactive groups: 0

Topological Properties
Globularity: 0.115428	Sterimol/B1: 2.19477	Sterimol/B2: 3.86981	Sterimol/B3: 5.65067
Sterimol/B4: 7.1254	Sterimol/L: 14.8002

Surface and Volume Properties
Accessible surface: 570.121	Positive charged surface: 405.27	Negative charged surface: 164.852	Volume: 324.625
Hydrophobic surface: 529.381	Hydrophilic surface: 40.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00085394
ASINEX-ZINC00177859