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MMsINC code: MMs03018106

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)C(C[NH+](C)C)C

InChI:

InChI=1/C21H24N2O2/c1-16(14-22(2)3)25-21(24)20-13-18-11-7-8-12-19(18)23(20)15-17-9-5-4-6-10-17/h4-13,16H,14-15H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5021 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.07205	SlogP: 2.6458	Reactive groups: 0

Topological Properties
Globularity: 0.212621	Sterimol/B1: 3.23839	Sterimol/B2: 5.42805	Sterimol/B3: 5.62653
Sterimol/B4: 6.88239	Sterimol/L: 13.6825

Surface and Volume Properties
Accessible surface: 597.749	Positive charged surface: 399.407	Negative charged surface: 193.966	Volume: 354.375
Hydrophobic surface: 503.338	Hydrophilic surface: 94.411

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:

MMs03018105
PUBCHEM-ZINC03592425