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MMsINC code: MMs03026751

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C1N(CCCCN(CC)CC)C(=O)CC12CCCc1c2cccc1

InChI:

InChI=1/C21H30N2O2/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8432 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.82384	SlogP: 3.14157	Reactive groups: 0

Topological Properties
Globularity: 0.088349	Sterimol/B1: 3.04422	Sterimol/B2: 3.43989	Sterimol/B3: 5.5106
Sterimol/B4: 5.9729	Sterimol/L: 17.6971

Surface and Volume Properties
Accessible surface: 638.07	Positive charged surface: 443.605	Negative charged surface: 194.466	Volume: 356.375
Hydrophobic surface: 538.783	Hydrophilic surface: 99.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03026752
PUBCHEM-ZINC03628708