MMsINC Database Search


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MMsINC code: MMs00448036

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1cc2c(CC(N=C2CN2C(=O)c3c(cccc3)C2=O)(C)C)cc1OC

InChI:

InChI=1/C22H22N2O4/c1-22(2)11-13-9-18(27-3)19(28-4)10-16(13)17(23-22)12-24-20(25)14-7-5-6-8-15(14)21(24)26/h5-10H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.837 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.0678	SlogP: 3.12377	Reactive groups: 0

Topological Properties
Globularity: 0.0828256	Sterimol/B1: 2.41392	Sterimol/B2: 3.93713	Sterimol/B3: 4.17827
Sterimol/B4: 9.51365	Sterimol/L: 17.9292

Surface and Volume Properties
Accessible surface: 632.397	Positive charged surface: 433.486	Negative charged surface: 198.911	Volume: 361.75
Hydrophobic surface: 503.744	Hydrophilic surface: 128.653

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