MMsINC Database Search


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MMsINC code: MMs01958413

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)Nc2cccnc2)C1=O

InChI:

InChI=1/C21H18N2O4/c1-11-13(3)26-18-9-19-16(7-15(11)18)12(2)17(21(25)27-19)8-20(24)23-14-5-4-6-22-10-14/h4-7,9-10H,8H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.078 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.65039	SlogP: 4.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0913623	Sterimol/B1: 2.16397	Sterimol/B2: 3.83275	Sterimol/B3: 5.03761
Sterimol/B4: 7.26696	Sterimol/L: 18.4527

Surface and Volume Properties
Accessible surface: 614.061	Positive charged surface: 388.816	Negative charged surface: 219.439	Volume: 335.5
Hydrophobic surface: 502.954	Hydrophilic surface: 111.107

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.