MMsINC Database Search


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MMsINC code: MMs00664705

Type: Neutral
Formula: C₁₅H₁₈INO

SMILES:

Ic1ccc(cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C15H18INO/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2159 kcal/mol

Physical Properties
Molecular Weight: 355.219 g/mol	logS: -4.48988	SlogP: 3.9115	Reactive groups: 0

Topological Properties
Globularity: 0.050731	Sterimol/B1: 2.51585	Sterimol/B2: 3.12056	Sterimol/B3: 3.72873
Sterimol/B4: 5.16271	Sterimol/L: 18.3955

Surface and Volume Properties
Accessible surface: 537.515	Positive charged surface: 297.626	Negative charged surface: 239.889	Volume: 278.125
Hydrophobic surface: 484.716	Hydrophilic surface: 52.799

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.