MMsINC Database Search


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MMsINC code: MMs02162843

Type: Neutral
Formula: C₁₄H₂₀IN₃O₂

SMILES:

Ic1ccc(nc1)N1CCN(CC1)C(OC(C)(C)C)=O

InChI:

InChI=1/C14H20IN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.933 kcal/mol

Physical Properties
Molecular Weight: 389.237 g/mol	logS: -2.6308	SlogP: 2.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0787885	Sterimol/B1: 2.33824	Sterimol/B2: 3.51193	Sterimol/B3: 4.18122
Sterimol/B4: 5.30356	Sterimol/L: 17.5022

Surface and Volume Properties
Accessible surface: 561.978	Positive charged surface: 360.102	Negative charged surface: 201.876	Volume: 297.75
Hydrophobic surface: 469.476	Hydrophilic surface: 92.502

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.