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MMsINC code: MMs02669870

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O(C(=O)c1c2nc[nH]c2ccc1)C1CC2[NH+](C(C1)CCC2)C

InChI:

InChI=1/C17H21N3O2/c1-20-11-4-2-5-12(20)9-13(8-11)22-17(21)14-6-3-7-15-16(14)19-10-18-15/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,19)/p+1/t11-,12+,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0004 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.36634	SlogP: 1.3179	Reactive groups: 0

Topological Properties
Globularity: 0.152524	Sterimol/B1: 3.64068	Sterimol/B2: 3.96449	Sterimol/B3: 4.58856
Sterimol/B4: 5.42328	Sterimol/L: 14.4539

Surface and Volume Properties
Accessible surface: 517.519	Positive charged surface: 396.478	Negative charged surface: 121.041	Volume: 294.25
Hydrophobic surface: 415.545	Hydrophilic surface: 101.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02669869
PUBCHEM-ZINC00385649