MMsINC Database Search


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MMsINC code: MMs01958514

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CC(=O)Nc2cccnc2)C1=O

InChI:

InChI=1/C21H18N2O4/c1-11-10-26-19-13(3)20-16(7-15(11)19)12(2)17(21(25)27-20)8-18(24)23-14-5-4-6-22-9-14/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)=110.427 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.49747	SlogP: 4.16594	Reactive groups: 0

Topological Properties
Globularity: 0.100194	Sterimol/B1: 1.969	Sterimol/B2: 3.81553	Sterimol/B3: 4.869
Sterimol/B4: 8.02127	Sterimol/L: 17.4943

Surface and Volume Properties
Accessible surface: 615.667	Positive charged surface: 389.778	Negative charged surface: 220.082	Volume: 338.875
Hydrophobic surface: 513.712	Hydrophilic surface: 101.955

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.