MMsINC Database Search


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MMsINC code: MMs03000517

Type: Neutral
Formula: C₂₄H₂₀IN₃O₂

SMILES:

Ic1ccc(OCC(=O)N\N=C\c2c3c(n(c2)Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C24H20IN3O2/c25-20-10-12-21(13-11-20)30-17-24(29)27-26-14-19-16-28(15-18-6-2-1-3-7-18)23-9-5-4-8-22(19)23/h1-14,16H,15,17H2,(H,27,29)/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.092 kcal/mol

Physical Properties
Molecular Weight: 509.347 g/mol	logS: -6.5583	SlogP: 5.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0347587	Sterimol/B1: 2.39694	Sterimol/B2: 3.46623	Sterimol/B3: 5.79429
Sterimol/B4: 7.45622	Sterimol/L: 23.0481

Surface and Volume Properties
Accessible surface: 742.718	Positive charged surface: 366.266	Negative charged surface: 371.164	Volume: 413.125
Hydrophobic surface: 631.404	Hydrophilic surface: 111.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.