MMsINC Database Search


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MMsINC code: MMs00667593

Type: Neutral
Formula: C₁₉H₂₀IN₃O₂

SMILES:

Ic1cc(C(=O)N2CCCCC2C)c(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H20IN3O2/c1-13-5-2-3-10-23(13)19(25)16-11-15(20)7-8-17(16)22-18(24)14-6-4-9-21-12-14/h4,6-9,11-13H,2-3,5,10H2,1H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.092 kcal/mol

Physical Properties
Molecular Weight: 449.292 g/mol	logS: -4.20975	SlogP: 3.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0981946	Sterimol/B1: 2.45867	Sterimol/B2: 2.60627	Sterimol/B3: 5.25136
Sterimol/B4: 10.2423	Sterimol/L: 14.7856

Surface and Volume Properties
Accessible surface: 604.423	Positive charged surface: 350.426	Negative charged surface: 253.997	Volume: 346.125
Hydrophobic surface: 522.425	Hydrophilic surface: 81.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.