MMsINC Database Search


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MMsINC code: MMs03096716

Type: Neutral
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(N1CCCCC1)c1ccc([n+](c1)C)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H23N3O/c1-24-16-18(22(26)25-13-5-2-6-14-25)10-12-19(24)11-9-17-15-23-21-8-4-3-7-20(17)21/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.986 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -3.48075	SlogP: 4.1481	Reactive groups: 0

Topological Properties
Globularity: 0.0330283	Sterimol/B1: 2.11764	Sterimol/B2: 3.13619	Sterimol/B3: 3.57304
Sterimol/B4: 8.84923	Sterimol/L: 18.8832

Surface and Volume Properties
Accessible surface: 623.571	Positive charged surface: 419.446	Negative charged surface: 199.534	Volume: 352.25
Hydrophobic surface: 502.6	Hydrophilic surface: 120.971

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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Ions/Tautomers related molecules: no related molecules available.