MMsINC Database Search


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MMsINC code: MMs01715194

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(Cc1ccccc1C)c1ccccc1C(=O)NC(CCC(C)C)C

InChI:

InChI=1/C22H29NO2/c1-16(2)13-14-18(4)23-22(24)20-11-7-8-12-21(20)25-15-19-10-6-5-9-17(19)3/h5-12,16,18H,13-15H2,1-4H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6162 kcal/mol

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

Topological Properties
Globularity: 0.0852533	Sterimol/B1: 3.74323	Sterimol/B2: 5.56508	Sterimol/B3: 6.06138
Sterimol/B4: 6.23112	Sterimol/L: 17.6884

Surface and Volume Properties
Accessible surface: 662.657	Positive charged surface: 421.725	Negative charged surface: 240.932	Volume: 368.625
Hydrophobic surface: 579.247	Hydrophilic surface: 83.41

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.