MMsINC Database Search


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MMsINC code: MMs00644901

Type: Neutral
Formula: C₁₂H₁₅IN₂O

SMILES:

Ic1ccc(NC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C12H15IN2O/c13-10-4-6-11(7-5-10)14-12(16)15-8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6546 kcal/mol

Physical Properties
Molecular Weight: 330.169 g/mol	logS: -3.06787	SlogP: 3.309	Reactive groups: 0

Topological Properties
Globularity: 0.039077	Sterimol/B1: 2.48894	Sterimol/B2: 3.05014	Sterimol/B3: 3.11932
Sterimol/B4: 5.07556	Sterimol/L: 15.7039

Surface and Volume Properties
Accessible surface: 475.457	Positive charged surface: 271.173	Negative charged surface: 204.284	Volume: 239.125
Hydrophobic surface: 443.828	Hydrophilic surface: 31.629

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.