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MMsINC code: MMs02625923

Type: Ionized
Formula: C₁₇H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)C=1c2c(cccc2)C(=O)N(C=1)C

InChI:

InChI=1/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6699 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -2.42804	SlogP: 0.81	Reactive groups: 0

Topological Properties
Globularity: 0.043998	Sterimol/B1: 2.1711	Sterimol/B2: 4.73052	Sterimol/B3: 4.88248
Sterimol/B4: 6.27521	Sterimol/L: 16.5303

Surface and Volume Properties
Accessible surface: 582.298	Positive charged surface: 420.025	Negative charged surface: 162.272	Volume: 313.5
Hydrophobic surface: 453.669	Hydrophilic surface: 128.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02625922
PUBCHEM-ZINC00004698