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MMsINC code: MMs02711442

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

Oc1ccc(cc1CCC[NH+](C)C)C(=O)Nc1ccc(cc1)-c1ccncc1

InChI:

InChI=1/C23H25N3O2/c1-26(2)15-3-4-19-16-20(7-10-22(19)27)23(28)25-21-8-5-17(6-9-21)18-11-13-24-14-12-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7344 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.27146	SlogP: 2.78357	Reactive groups: 0

Topological Properties
Globularity: 0.0239879	Sterimol/B1: 3.10127	Sterimol/B2: 3.23611	Sterimol/B3: 3.55757
Sterimol/B4: 6.98687	Sterimol/L: 22.4431

Surface and Volume Properties
Accessible surface: 706.826	Positive charged surface: 515.408	Negative charged surface: 186.249	Volume: 390.5
Hydrophobic surface: 552.471	Hydrophilic surface: 154.355

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

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:

MMs02711441
PUBCHEM-ZINC00599925