MMsINC Database Search


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MMsINC code: MMs01946997

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1cc2CCn3c(cc(C)c3C(=O)Nc3ccccc3)-c2cc1OC

InChI:

InChI=1/C22H22N2O3/c1-14-11-18-17-13-20(27-3)19(26-2)12-15(17)9-10-24(18)21(14)22(25)23-16-7-5-4-6-8-16/h4-8,11-13H,9-10H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.685 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.6853	SlogP: 4.55549	Reactive groups: 0

Topological Properties
Globularity: 0.0288262	Sterimol/B1: 2.27257	Sterimol/B2: 3.03121	Sterimol/B3: 3.38961
Sterimol/B4: 9.09005	Sterimol/L: 17.9567

Surface and Volume Properties
Accessible surface: 635.259	Positive charged surface: 438.062	Negative charged surface: 197.197	Volume: 354.25
Hydrophobic surface: 582.047	Hydrophilic surface: 53.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.