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MMsINC code: MMs03287212

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O(C(=O)CC)C1(CCN(CC1)CCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H29NO2/c1-2-22(25)26-23(21-13-7-4-8-14-21)15-18-24(19-16-23)17-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14H,2,9,12,15-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6557 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -4.45715	SlogP: 4.87517	Reactive groups: 1

Topological Properties
Globularity: 0.0784029	Sterimol/B1: 2.39166	Sterimol/B2: 4.07204	Sterimol/B3: 4.25021
Sterimol/B4: 8.8048	Sterimol/L: 17.657

Surface and Volume Properties
Accessible surface: 657.414	Positive charged surface: 443.077	Negative charged surface: 214.337	Volume: 372.375
Hydrophobic surface: 621.607	Hydrophilic surface: 35.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03287213
PUBCHEM-ZINC05497919