MMsINC Database Search


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MMsINC code: MMs03211962

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1CC2=C(C=C3N(C(c4c3nc3c(c4)cccc3)C)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O4/c1-3-21(26)15-9-17-18-13(8-12-6-4-5-7-16(12)22-18)11(2)23(17)19(24)14(15)10-27-20(21)25/h4-9,11,26H,3,10H2,1-2H3/t11-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.979 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.74475	SlogP: 2.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0443081	Sterimol/B1: 2.45876	Sterimol/B2: 2.74985	Sterimol/B3: 4.2066
Sterimol/B4: 7.74688	Sterimol/L: 16.121

Surface and Volume Properties
Accessible surface: 578.592	Positive charged surface: 340.549	Negative charged surface: 232.085	Volume: 329.25
Hydrophobic surface: 393.691	Hydrophilic surface: 184.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.