MMsINC Database Search


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MMsINC code: MMs00227421

Type: Neutral
Formula: C₂₄H₂₉NO₂

SMILES:

O1CCC(CC1)(C(=O)NCC1(CCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H29NO2/c26-22(24(15-17-27-18-16-24)21-11-5-2-6-12-21)25-19-23(13-7-8-14-23)20-9-3-1-4-10-20/h1-6,9-12H,7-8,13-19H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.55 kcal/mol

Physical Properties
Molecular Weight: 363.501 g/mol	logS: -5.19793	SlogP: 4.363	Reactive groups: 0

Topological Properties
Globularity: 0.177517	Sterimol/B1: 2.55762	Sterimol/B2: 3.73699	Sterimol/B3: 3.79464
Sterimol/B4: 8.97433	Sterimol/L: 12.7546

Surface and Volume Properties
Accessible surface: 592.228	Positive charged surface: 401.876	Negative charged surface: 190.352	Volume: 375.5
Hydrophobic surface: 564.043	Hydrophilic surface: 28.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.