MMsINC Database Search


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MMsINC code: MMs00233965

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1ccccc1N(CC1=Cc2c(NC1=O)cc(cc2)C)C(=O)C(C)C

InChI:

InChI=1/C22H24N2O3/c1-14(2)22(26)24(19-7-5-6-8-20(19)27-4)13-17-12-16-10-9-15(3)11-18(16)23-21(17)25/h5-12,14H,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.412 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.05042	SlogP: 4.02832	Reactive groups: 0

Topological Properties
Globularity: 0.163393	Sterimol/B1: 3.64935	Sterimol/B2: 4.80562	Sterimol/B3: 5.11728
Sterimol/B4: 5.78756	Sterimol/L: 15.5994

Surface and Volume Properties
Accessible surface: 597.682	Positive charged surface: 394.815	Negative charged surface: 202.867	Volume: 361.5
Hydrophobic surface: 498.773	Hydrophilic surface: 98.909

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.