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MMsINC code: MMs03647539

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(NC1=CC([NH+](CC1C)C)C)C(=O)c1ccccc1

InChI:

InChI=1/C15H20N2O2/c1-11-10-17(3)12(2)9-14(11)16-19-15(18)13-7-5-4-6-8-13/h4-9,11-12,16H,10H2,1-3H3/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0333 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.46851	SlogP: 0.7848	Reactive groups: 0

Topological Properties
Globularity: 0.0432501	Sterimol/B1: 2.17634	Sterimol/B2: 2.24032	Sterimol/B3: 4.51011
Sterimol/B4: 6.78826	Sterimol/L: 15.924

Surface and Volume Properties
Accessible surface: 523.873	Positive charged surface: 353.645	Negative charged surface: 170.229	Volume: 272.75
Hydrophobic surface: 396.385	Hydrophilic surface: 127.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03647538
PUBCHEM-ZINC06266190