MMsINC Database Search


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MMsINC code: MMs02582455

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C22H26N2O2/c1-4-5-13-24(3)15-20-16(2)23-21-12-11-18(14-19(21)22(20)25)26-17-9-7-6-8-10-17/h6-12,14H,4-5,13,15H2,1-3H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9992 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.92382	SlogP: 3.6759	Reactive groups: 1

Topological Properties
Globularity: 0.0804927	Sterimol/B1: 3.06272	Sterimol/B2: 3.46848	Sterimol/B3: 4.36739
Sterimol/B4: 10.6475	Sterimol/L: 14.5717

Surface and Volume Properties
Accessible surface: 666.056	Positive charged surface: 464.253	Negative charged surface: 201.802	Volume: 369.75
Hydrophobic surface: 583.431	Hydrophilic surface: 82.625

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:

MMs02582454
OTAVA-ZINC03980100