MMsINC Database Search


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MMsINC code: MMs00448126

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1ccc(N2C(C=C(Nc3ccc(OC)cc3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C24H22N2O3/c1-28-20-12-8-18(9-13-20)25-22-16-23(17-6-4-3-5-7-17)26(24(22)27)19-10-14-21(29-2)15-11-19/h3-16,23,25H,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.33 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.66065	SlogP: 4.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0563902	Sterimol/B1: 3.62141	Sterimol/B2: 4.20282	Sterimol/B3: 4.72645
Sterimol/B4: 7.07832	Sterimol/L: 18.1119

Surface and Volume Properties
Accessible surface: 670.215	Positive charged surface: 444.515	Negative charged surface: 225.7	Volume: 378.625
Hydrophobic surface: 601.224	Hydrophilic surface: 68.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.