MMsINC Database Search


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MMsINC code: MMs00743675

Type: Ionized
Formula: C₁₃H₂₀IN₂O+

SMILES:

Ic1ccc(cc1)C(=O)NCC(C[NH+](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)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2782 kcal/mol

Physical Properties
Molecular Weight: 347.22 g/mol	logS: -2.79957	SlogP: 0.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0523436	Sterimol/B1: 2.11042	Sterimol/B2: 3.52891	Sterimol/B3: 4.36181
Sterimol/B4: 4.91213	Sterimol/L: 17.5622

Surface and Volume Properties
Accessible surface: 530.199	Positive charged surface: 333.772	Negative charged surface: 196.427	Volume: 276.875
Hydrophobic surface: 425.263	Hydrophilic surface: 104.936

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

Parent related molecule:

MMs00743674
CHEMBRIDGE-ZINC02961096