MMsINC Database Search


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MMsINC code: MMs03175606

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(cc(OC)cc3)c4)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.628 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.46792	SlogP: 2.201	Reactive groups: 0

Topological Properties
Globularity: 0.0235696	Sterimol/B1: 2.13871	Sterimol/B2: 2.47178	Sterimol/B3: 4.00333
Sterimol/B4: 8.15908	Sterimol/L: 18.226

Surface and Volume Properties
Accessible surface: 597.418	Positive charged surface: 383.491	Negative charged surface: 208.767	Volume: 339.125
Hydrophobic surface: 408.641	Hydrophilic surface: 188.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.