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MMsINC code: MMs02582457

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O(c1cc2c(NC(C)=C(C[NH+](CCCC)CC)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C23H28N2O2/c1-4-6-14-25(5-2)16-21-17(3)24-22-13-12-19(15-20(22)23(21)26)27-18-10-8-7-9-11-18/h7-13,15H,4-6,14,16H2,1-3H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.521 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.25103	SlogP: 4.066	Reactive groups: 1

Topological Properties
Globularity: 0.257003	Sterimol/B1: 2.25626	Sterimol/B2: 2.50488	Sterimol/B3: 7.69634
Sterimol/B4: 10.3972	Sterimol/L: 13.4569

Surface and Volume Properties
Accessible surface: 679.178	Positive charged surface: 470.635	Negative charged surface: 208.543	Volume: 389.25
Hydrophobic surface: 598.297	Hydrophilic surface: 80.881

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

MMs02582456
OTAVA-ZINC03980101