MMsINC Database Search


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MMsINC code: MMs02134629

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1cncc1-c1cc(NC(=O)C(C)c2ccc(cc2)CC(C)C)ccc1

InChI:

InChI=1/C22H24N2O2/c1-15(2)11-17-7-9-18(10-8-17)16(3)22(25)24-20-6-4-5-19(12-20)21-13-23-14-26-21/h4-10,12-16H,11H2,1-3H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5158 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.8474	SlogP: 5.28227	Reactive groups: 0

Topological Properties
Globularity: 0.0550424	Sterimol/B1: 2.34037	Sterimol/B2: 5.28875	Sterimol/B3: 5.6448
Sterimol/B4: 6.77184	Sterimol/L: 17.9153

Surface and Volume Properties
Accessible surface: 646.994	Positive charged surface: 437.471	Negative charged surface: 209.522	Volume: 360
Hydrophobic surface: 491.741	Hydrophilic surface: 155.253

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.