MMsINC Database Search


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MMsINC code: MMs00222683

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CCn1c2c(nc1NC(=O)c1ccccc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C23H21N3O3/c1-28-18-11-13-19(14-12-18)29-16-15-26-21-10-6-5-9-20(21)24-23(26)25-22(27)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0465 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.16542	SlogP: 4.6426	Reactive groups: 0

Topological Properties
Globularity: 0.115791	Sterimol/B1: 1.969	Sterimol/B2: 5.66236	Sterimol/B3: 6.48172
Sterimol/B4: 9.75636	Sterimol/L: 16.6429

Surface and Volume Properties
Accessible surface: 689.998	Positive charged surface: 420.758	Negative charged surface: 269.24	Volume: 374.5
Hydrophobic surface: 612.794	Hydrophilic surface: 77.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.