MMsINC Database Search


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MMsINC code: MMs00217844

Type: Neutral
Formula: C₂₄H₂₁N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(Oc1cc(Nc2ncnc3c2cccc3)ccc1)=O

InChI:

InChI=1/C24H21N3O5/c1-29-20-11-15(12-21(30-2)22(20)31-3)24(28)32-17-8-6-7-16(13-17)27-23-18-9-4-5-10-19(18)25-14-26-23/h4-14H,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.229 kcal/mol

Physical Properties
Molecular Weight: 431.448 g/mol	logS: -6.3312	SlogP: 4.6184	Reactive groups: 0

Topological Properties
Globularity: 0.10007	Sterimol/B1: 2.17129	Sterimol/B2: 3.61348	Sterimol/B3: 6.25782
Sterimol/B4: 7.90656	Sterimol/L: 20.599

Surface and Volume Properties
Accessible surface: 728.9	Positive charged surface: 516.263	Negative charged surface: 207.18	Volume: 401.625
Hydrophobic surface: 608.023	Hydrophilic surface: 120.877

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