MMsINC Database Search


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MMsINC code: MMs01606870

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COC(=O)c1nc2n(c1)C=CC(=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.439 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.61866	SlogP: 3.54694	Reactive groups: 0

Topological Properties
Globularity: 0.00490192	Sterimol/B1: 2.37601	Sterimol/B2: 2.51535	Sterimol/B3: 4.26841
Sterimol/B4: 6.08503	Sterimol/L: 20.0656

Surface and Volume Properties
Accessible surface: 629.523	Positive charged surface: 349.254	Negative charged surface: 280.269	Volume: 339.625
Hydrophobic surface: 488.715	Hydrophilic surface: 140.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.