MMsINC Database Search


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MMsINC code: MMs00995130

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)CC)cc(NC(=O)c1ccc(OCC)cc1)cc2

InChI:

InChI=1/C24H22N2O3/c1-3-16-5-7-18(8-6-16)24-26-21-15-19(11-14-22(21)29-24)25-23(27)17-9-12-20(13-10-17)28-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.682 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -8.03727	SlogP: 5.70817	Reactive groups: 0

Topological Properties
Globularity: 0.0115202	Sterimol/B1: 2.02951	Sterimol/B2: 3.12738	Sterimol/B3: 3.92632
Sterimol/B4: 6.28183	Sterimol/L: 24.5437

Surface and Volume Properties
Accessible surface: 705.008	Positive charged surface: 432.996	Negative charged surface: 272.012	Volume: 380
Hydrophobic surface: 576.794	Hydrophilic surface: 128.214

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.