MMsINC Database Search


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MMsINC code: MMs00800209

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)CN1c2c(cccc2)C(O)(CC(=O)c2ncccc2)C1=O

InChI:

InChI=1/C23H18N2O5/c26-19(17-6-3-4-10-24-17)12-23(28)16-5-1-2-7-18(16)25(22(23)27)13-15-8-9-20-21(11-15)30-14-29-20/h1-11,28H,12-14H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.662 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -3.99979	SlogP: 3.3956	Reactive groups: 0

Topological Properties
Globularity: 0.19171	Sterimol/B1: 2.23328	Sterimol/B2: 2.90454	Sterimol/B3: 6.15468
Sterimol/B4: 9.91982	Sterimol/L: 15.0177

Surface and Volume Properties
Accessible surface: 638.007	Positive charged surface: 398.556	Negative charged surface: 239.45	Volume: 362.625
Hydrophobic surface: 493.422	Hydrophilic surface: 144.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.