MMsINC Database Search


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MMsINC code: MMs00648080

Type: Neutral
Formula: C₁₄H₁₃IN₂O

SMILES:

Ic1ccc(NC(=O)N(C)c2ccccc2)cc1

InChI:

InChI=1/C14H13IN2O/c1-17(13-5-3-2-4-6-13)14(18)16-12-9-7-11(15)8-10-12/h2-10H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3265 kcal/mol

Physical Properties
Molecular Weight: 352.175 g/mol	logS: -4.13758	SlogP: 3.9595	Reactive groups: 0

Topological Properties
Globularity: 0.0713126	Sterimol/B1: 1.969	Sterimol/B2: 3.38061	Sterimol/B3: 3.45464
Sterimol/B4: 6.69147	Sterimol/L: 16.1617

Surface and Volume Properties
Accessible surface: 505.16	Positive charged surface: 254.158	Negative charged surface: 251.002	Volume: 261.875
Hydrophobic surface: 475.794	Hydrophilic surface: 29.366

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