MMsINC Database Search


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MMsINC code: MMs02253511

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1c2c(cc(NC(=O)c3ccccc3)c(N(CC)CC)c2)C(=CC1=O)C

InChI:

InChI=1/C21H22N2O3/c1-4-23(5-2)18-13-19-16(14(3)11-20(24)26-19)12-17(18)22-21(25)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.109 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.65322	SlogP: 4.1074	Reactive groups: 0

Topological Properties
Globularity: 0.10964	Sterimol/B1: 2.1986	Sterimol/B2: 2.37057	Sterimol/B3: 5.96339
Sterimol/B4: 10.0295	Sterimol/L: 16.6588

Surface and Volume Properties
Accessible surface: 605.755	Positive charged surface: 360.305	Negative charged surface: 245.45	Volume: 344.25
Hydrophobic surface: 461.916	Hydrophilic surface: 143.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.