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MMsINC code: MMs01917395

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C22H28N2O2/c1-18-11-14-24(15-12-18)16-13-22(25)23-20-7-9-21(10-8-20)26-17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8591 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.43004	SlogP: 3.1754	Reactive groups: 0

Topological Properties
Globularity: 0.0209156	Sterimol/B1: 3.1157	Sterimol/B2: 3.34073	Sterimol/B3: 3.94724
Sterimol/B4: 4.3792	Sterimol/L: 24.2033

Surface and Volume Properties
Accessible surface: 694.184	Positive charged surface: 483.288	Negative charged surface: 210.896	Volume: 375.125
Hydrophobic surface: 602.748	Hydrophilic surface: 91.436

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:

MMs01917394
IBS-ZINC05047159