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MMsINC code: MMs00535244

Type: Neutral
Formula: C₁₄H₁₉IN₂O

SMILES:

Ic1ccccc1C(=O)NCCCN1CCCC1

InChI:

InChI=1/C14H19IN2O/c15-13-7-2-1-6-12(13)14(18)16-8-5-11-17-9-3-4-10-17/h1-2,6-7H,3-5,8-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0778 kcal/mol

Physical Properties
Molecular Weight: 358.223 g/mol	logS: -3.17457	SlogP: 2.5069	Reactive groups: 0

Topological Properties
Globularity: 0.0264902	Sterimol/B1: 2.54282	Sterimol/B2: 2.79226	Sterimol/B3: 3.45819
Sterimol/B4: 7.12399	Sterimol/L: 16.8243

Surface and Volume Properties
Accessible surface: 539.672	Positive charged surface: 342.497	Negative charged surface: 197.174	Volume: 277.25
Hydrophobic surface: 508.555	Hydrophilic surface: 31.117

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

MMs00535245
CHEMBLOCK-ZINC03079534