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MMsINC code: MMs02561793

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

Oc1c2cc(ccc2nc(-c2ccccc2)c1C[NH+](CCOC)CCOC)C

InChI:

InChI=1/C23H28N2O3/c1-17-9-10-21-19(15-17)23(26)20(16-25(11-13-27-2)12-14-28-3)22(24-21)18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0016 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.61291	SlogP: 2.85992	Reactive groups: 0

Topological Properties
Globularity: 0.303745	Sterimol/B1: 2.42103	Sterimol/B2: 4.82327	Sterimol/B3: 5.28783
Sterimol/B4: 11.2958	Sterimol/L: 14.5685

Surface and Volume Properties
Accessible surface: 675.637	Positive charged surface: 517.031	Negative charged surface: 153.531	Volume: 397.125
Hydrophobic surface: 637.95	Hydrophilic surface: 37.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02561792
OTAVA-ZINC01772938