MMsINC Database Search


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MMsINC code: MMs00798823

Type: Neutral
Formula: C₁₄H₁₃IN₂O

SMILES:

Ic1ccc(nc1)NC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H13IN2O/c1-9-3-4-11(7-10(9)2)14(18)17-13-6-5-12(15)8-16-13/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3101 kcal/mol

Physical Properties
Molecular Weight: 352.175 g/mol	logS: -4.34735	SlogP: 3.55534	Reactive groups: 0

Topological Properties
Globularity: 0.00705572	Sterimol/B1: 2.46728	Sterimol/B2: 2.51913	Sterimol/B3: 3.15308
Sterimol/B4: 5.14149	Sterimol/L: 16.9028

Surface and Volume Properties
Accessible surface: 511.885	Positive charged surface: 252.143	Negative charged surface: 259.743	Volume: 260.875
Hydrophobic surface: 455.815	Hydrophilic surface: 56.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.