MMsINC Database Search


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MMsINC code: MMs01714684

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(=O)NC(CCC(C)C)C

InChI:

InChI=1/C22H29NO2/c1-16(2)12-13-18(4)23-22(24)20-10-5-6-11-21(20)25-15-19-9-7-8-17(3)14-19/h5-11,14,16,18H,12-13,15H2,1-4H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.475 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -6.22506	SlogP: 5.39492	Reactive groups: 0

Topological Properties
Globularity: 0.115099	Sterimol/B1: 2.55903	Sterimol/B2: 3.47551	Sterimol/B3: 5.91162
Sterimol/B4: 8.98254	Sterimol/L: 17.8549

Surface and Volume Properties
Accessible surface: 680.295	Positive charged surface: 442.07	Negative charged surface: 238.225	Volume: 367
Hydrophobic surface: 592.053	Hydrophilic surface: 88.242

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.