MMsINC Database Search


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MMsINC code: MMs00957912

Type: Neutral
Formula: C₁₇H₁₅IN₂O

SMILES:

Ic1ccccc1C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H15IN2O/c18-15-7-3-2-6-14(15)17(21)19-10-12-20-11-9-13-5-1-4-8-16(13)20/h1-9,11H,10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1138 kcal/mol

Physical Properties
Molecular Weight: 390.224 g/mol	logS: -4.50078	SlogP: 3.9423	Reactive groups: 0

Topological Properties
Globularity: 0.0699781	Sterimol/B1: 2.9946	Sterimol/B2: 3.75688	Sterimol/B3: 5.62559
Sterimol/B4: 6.28698	Sterimol/L: 16.8056

Surface and Volume Properties
Accessible surface: 559.992	Positive charged surface: 271.174	Negative charged surface: 282.974	Volume: 298.125
Hydrophobic surface: 515.534	Hydrophilic surface: 44.458

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.