MMsINC Database Search


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MMsINC code: MMs01181317

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1c2c(OC1)cccc2CN(Cc1ncccc1)C(=O)C(OC)c1ccccc1

InChI:

InChI=1/C23H22N2O4/c1-27-22(17-8-3-2-4-9-17)23(26)25(15-19-11-5-6-13-24-19)14-18-10-7-12-20-21(18)29-16-28-20/h2-13,22H,14-16H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.534 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -3.95334	SlogP: 4.3551	Reactive groups: 0

Topological Properties
Globularity: 0.300503	Sterimol/B1: 2.23959	Sterimol/B2: 3.61626	Sterimol/B3: 5.96824
Sterimol/B4: 9.40068	Sterimol/L: 14.3151

Surface and Volume Properties
Accessible surface: 618.595	Positive charged surface: 428.335	Negative charged surface: 190.259	Volume: 374
Hydrophobic surface: 541.118	Hydrophilic surface: 77.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.