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MMsINC code: MMs02125829

Type: Ionized
Formula: C₁₅H₂₂IN₂O₃+

SMILES:

Ic1ccc(OC)c(C(=O)NCC2[NH+](CCC2)CC)c1O

InChI:

InChI=1/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7043 kcal/mol

Physical Properties
Molecular Weight: 405.256 g/mol	logS: -2.96405	SlogP: 0.8024	Reactive groups: 0

Topological Properties
Globularity: 0.0404454	Sterimol/B1: 2.99972	Sterimol/B2: 3.59793	Sterimol/B3: 3.82349
Sterimol/B4: 7.95274	Sterimol/L: 15.1268

Surface and Volume Properties
Accessible surface: 579.745	Positive charged surface: 390.54	Negative charged surface: 189.205	Volume: 316.25
Hydrophobic surface: 475.06	Hydrophilic surface: 104.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02125828
LOPAC-ZINC03786360