MMsINC Database Search


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MMsINC code: MMs00840461

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

Oc1cc(ccc1C(CC(=O)N(CCC)CCC)c1ccccc1)C

InChI:

InChI=1/C22H29NO2/c1-4-13-23(14-5-2)22(25)16-20(18-9-7-6-8-10-18)19-12-11-17(3)15-21(19)24/h6-12,15,20,24H,4-5,13-14,16H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9748 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.1808	SlogP: 4.87122	Reactive groups: 0

Topological Properties
Globularity: 0.131594	Sterimol/B1: 4.42708	Sterimol/B2: 4.48196	Sterimol/B3: 5.63422
Sterimol/B4: 7.9008	Sterimol/L: 16.4344

Surface and Volume Properties
Accessible surface: 646.606	Positive charged surface: 428.821	Negative charged surface: 217.784	Volume: 370.125
Hydrophobic surface: 546.266	Hydrophilic surface: 100.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.