MMsINC Database Search


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MMsINC code: MMs02335244

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

Oc1c(C)c(ccc1C)C1(CCN(CC1)C)c1ccc(C)c(O)c1C

InChI:

InChI=1/C22H29NO2/c1-14-6-8-18(16(3)20(14)24)22(10-12-23(5)13-11-22)19-9-7-15(2)21(25)17(19)4/h6-9,24-25H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.77 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -3.30518	SlogP: 4.34318	Reactive groups: 0

Topological Properties
Globularity: 0.301327	Sterimol/B1: 4.3294	Sterimol/B2: 4.48502	Sterimol/B3: 5.094
Sterimol/B4: 6.57381	Sterimol/L: 13.4733

Surface and Volume Properties
Accessible surface: 566.657	Positive charged surface: 423.524	Negative charged surface: 143.133	Volume: 346.375
Hydrophobic surface: 491.554	Hydrophilic surface: 75.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.