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MMsINC code: MMs03101921

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O(C(Cc1ccccc1)(C(CN1CCCC1)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C23H29NO2/c1-19(18-24-15-9-10-16-24)23(26-20(2)25,22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3/t19-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.747 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -4.45715	SlogP: 4.73107	Reactive groups: 0

Topological Properties
Globularity: 0.183849	Sterimol/B1: 2.42481	Sterimol/B2: 2.65822	Sterimol/B3: 6.58293
Sterimol/B4: 7.90044	Sterimol/L: 15.6047

Surface and Volume Properties
Accessible surface: 589.98	Positive charged surface: 409.543	Negative charged surface: 180.437	Volume: 364.125
Hydrophobic surface: 564.465	Hydrophilic surface: 25.515

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03101922
PUBCHEM-ZINC04214232