MMsINC Database Search


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MMsINC code: MMs00913776

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C1CC1)c1cc(ccc1C)C

InChI:

InChI=1/C22H23NO2/c1-15-7-8-16(2)21(13-15)25-12-11-23-14-19(22(24)17-9-10-17)18-5-3-4-6-20(18)23/h3-8,13-14,17H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4755 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -4.66167	SlogP: 5.19624	Reactive groups: 0

Topological Properties
Globularity: 0.156662	Sterimol/B1: 1.96938	Sterimol/B2: 4.66647	Sterimol/B3: 7.36732
Sterimol/B4: 7.68217	Sterimol/L: 16.5452

Surface and Volume Properties
Accessible surface: 641.555	Positive charged surface: 384.756	Negative charged surface: 251.137	Volume: 346.875
Hydrophobic surface: 564.669	Hydrophilic surface: 76.886

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.