MMsINC Database Search


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MMsINC code: MMs00395905

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(NCN2c3c(cccc3)\C(=N/c3ccc(OC)cc3)\C2=O)cc1

InChI:

InChI=1/C23H21N3O3/c1-28-18-11-7-16(8-12-18)24-15-26-21-6-4-3-5-20(21)22(23(26)27)25-17-9-13-19(29-2)14-10-17/h3-14,24H,15H2,1-2H3/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.895 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.25042	SlogP: 4.2408	Reactive groups: 0

Topological Properties
Globularity: 0.109787	Sterimol/B1: 3.4004	Sterimol/B2: 3.63997	Sterimol/B3: 3.99913
Sterimol/B4: 8.79423	Sterimol/L: 15.4783

Surface and Volume Properties
Accessible surface: 639.897	Positive charged surface: 439.018	Negative charged surface: 200.879	Volume: 370.75
Hydrophobic surface: 571.624	Hydrophilic surface: 68.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.