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MMsINC code: MMs01986323

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O(CC)c1cc2c(NC(C)=C(C[NH+]3CCN(CC3)c3ccccc3)C2=O)cc1

InChI:

InChI=1/C23H27N3O2/c1-3-28-19-9-10-22-20(15-19)23(27)21(17(2)24-22)16-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7475 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.34509	SlogP: 2.3726	Reactive groups: 1

Topological Properties
Globularity: 0.0599188	Sterimol/B1: 2.16543	Sterimol/B2: 4.09885	Sterimol/B3: 4.25593
Sterimol/B4: 10.384	Sterimol/L: 19.8041

Surface and Volume Properties
Accessible surface: 679.273	Positive charged surface: 482.335	Negative charged surface: 196.938	Volume: 385.625
Hydrophobic surface: 593.993	Hydrophilic surface: 85.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01986322
IFLAB-ZINC01789142