MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00743674

Type: Neutral
Formula: C₁₃H₁₉IN₂O

SMILES:

Ic1ccc(cc1)C(=O)NCC(CN(C)C)C

InChI:

InChI=1/C13H19IN2O/c1-10(9-16(2)3)8-15-13(17)11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5399 kcal/mol

Physical Properties
Molecular Weight: 346.212 g/mol	logS: -2.82396	SlogP: 2.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0501817	Sterimol/B1: 2.2671	Sterimol/B2: 3.41708	Sterimol/B3: 4.75876
Sterimol/B4: 5.04462	Sterimol/L: 17.5547

Surface and Volume Properties
Accessible surface: 525.881	Positive charged surface: 319.386	Negative charged surface: 206.495	Volume: 271.375
Hydrophobic surface: 466.137	Hydrophilic surface: 59.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00743675
CHEMBRIDGE-ZINC02961096