MMsINC Database Search


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MMsINC code: MMs00431625

Type: Neutral
Formula: C₂₂H₂₄N₃O+

SMILES:

O1CCN(CC1)c1nc2c(cc1\C=C\c1cc[n+](cc1)C)cc(cc2)C

InChI:

InChI=1/C22H24N3O/c1-17-3-6-21-20(15-17)16-19(5-4-18-7-9-24(2)10-8-18)22(23-21)25-11-13-26-14-12-25/h3-10,15-16H,11-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.401 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -4.1497	SlogP: 3.73392	Reactive groups: 0

Topological Properties
Globularity: 0.0431464	Sterimol/B1: 2.31242	Sterimol/B2: 3.46679	Sterimol/B3: 3.75033
Sterimol/B4: 10.334	Sterimol/L: 17.3211

Surface and Volume Properties
Accessible surface: 634.109	Positive charged surface: 477.504	Negative charged surface: 151.674	Volume: 356.25
Hydrophobic surface: 545.909	Hydrophilic surface: 88.2

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.