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MMsINC code: MMs02817972

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)-c1ccccc1)C(C[NH+](C)C)C

InChI:

InChI=1/C20H22N2O2/c1-15(14-21(2)3)24-20(23)19-13-16-9-7-8-12-18(16)22(19)17-10-5-4-6-11-17/h4-13,15H,14H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5682 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -4.12801	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0908944	Sterimol/B1: 2.29581	Sterimol/B2: 5.00542	Sterimol/B3: 5.83059
Sterimol/B4: 6.15202	Sterimol/L: 16.1456

Surface and Volume Properties
Accessible surface: 584.448	Positive charged surface: 385.911	Negative charged surface: 193.425	Volume: 336.75
Hydrophobic surface: 487.533	Hydrophilic surface: 96.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02817971
PUBCHEM-ZINC01654529