MMsINC Database Search


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MMsINC code: MMs02984848

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1C(C)=C(C(=O)Nc2ccc(cc2)C(=O)NCCc2ccccc2)C(=CC1=O)C

InChI:

InChI=1/C23H22N2O4/c1-15-14-20(26)29-16(2)21(15)23(28)25-19-10-8-18(9-11-19)22(27)24-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.971 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.86423	SlogP: 3.37467	Reactive groups: 0

Topological Properties
Globularity: 0.0253739	Sterimol/B1: 2.29719	Sterimol/B2: 3.07289	Sterimol/B3: 4.15529
Sterimol/B4: 7.48491	Sterimol/L: 23.0806

Surface and Volume Properties
Accessible surface: 678.939	Positive charged surface: 376.389	Negative charged surface: 302.55	Volume: 376
Hydrophobic surface: 541.868	Hydrophilic surface: 137.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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.