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MMsINC code: MMs02317073

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

O(C(=O)C(C1CCC=C1)c1ccccc1)CCC(N1CCCC1)C

InChI:

InChI=1/C21H29NO2/c1-17(22-14-7-8-15-22)13-16-24-21(23)20(19-11-5-6-12-19)18-9-3-2-4-10-18/h2-5,9-11,17,19-20H,6-8,12-16H2,1H3/t17-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8005 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -3.80362	SlogP: 4.154	Reactive groups: 0

Topological Properties
Globularity: 0.0719953	Sterimol/B1: 2.2446	Sterimol/B2: 3.23831	Sterimol/B3: 5.75872
Sterimol/B4: 7.24367	Sterimol/L: 17.4681

Surface and Volume Properties
Accessible surface: 629.699	Positive charged surface: 446.097	Negative charged surface: 183.602	Volume: 351.25
Hydrophobic surface: 550.094	Hydrophilic surface: 79.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02317074
NCID-ZINC01683441