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MMsINC code: MMs00937962

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(NC1CCCC1)C(N1CC(CCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H30N2O/c1-15-9-11-17(12-10-15)19(22-13-5-6-16(2)14-22)20(23)21-18-7-3-4-8-18/h9-12,16,18-19H,3-8,13-14H2,1-2H3,(H,21,23)/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.836 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -3.81466	SlogP: 3.92232	Reactive groups: 0

Topological Properties
Globularity: 0.096048	Sterimol/B1: 2.18557	Sterimol/B2: 3.29801	Sterimol/B3: 3.91977
Sterimol/B4: 11.154	Sterimol/L: 15.0194

Surface and Volume Properties
Accessible surface: 612.039	Positive charged surface: 447.056	Negative charged surface: 164.983	Volume: 339.875
Hydrophobic surface: 568.501	Hydrophilic surface: 43.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00937963
CHEMDIV-ZINC04569250