MMsINC Database Search


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MMsINC code: MMs00807949

Type: Neutral
Formula: C₁₉H₁₇IN₂O

SMILES:

Ic1cc2c(N=C(N(CC)C2=O)\C=C\c2cc(ccc2)C)cc1

InChI:

InChI=1/C19H17IN2O/c1-3-22-18(10-7-14-6-4-5-13(2)11-14)21-17-9-8-15(20)12-16(17)19(22)23/h4-12H,3H2,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8084 kcal/mol

Physical Properties
Molecular Weight: 416.262 g/mol	logS: -6.15183	SlogP: 4.81872	Reactive groups: 0

Topological Properties
Globularity: 0.0177484	Sterimol/B1: 2.07528	Sterimol/B2: 2.49875	Sterimol/B3: 3.45984
Sterimol/B4: 8.74296	Sterimol/L: 18.2217

Surface and Volume Properties
Accessible surface: 609.828	Positive charged surface: 295.686	Negative charged surface: 314.142	Volume: 329.5
Hydrophobic surface: 546.657	Hydrophilic surface: 63.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.