MMsINC Database Search


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MMsINC code: MMs00431628

Type: Ionized
Formula: C₂₂H₃₀N₂O+2

SMILES:

O(CC)c1ccc(cc1C[NH+]1CCCCC1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C22H29N2O/c1-3-25-22-10-9-20(8-7-19-11-15-23(2)16-12-19)17-21(22)18-24-13-5-4-6-14-24/h7-12,15-17H,3-6,13-14,18H2,1-2H3/q+1/p+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6923 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -3.84934	SlogP: 3.2746	Reactive groups: 0

Topological Properties
Globularity: 0.0424066	Sterimol/B1: 2.48158	Sterimol/B2: 3.6359	Sterimol/B3: 4.41631
Sterimol/B4: 7.65911	Sterimol/L: 19.3488

Surface and Volume Properties
Accessible surface: 660.316	Positive charged surface: 527.208	Negative charged surface: 133.107	Volume: 372.5
Hydrophobic surface: 563.99	Hydrophilic surface: 96.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00431627
ASINEX-ZINC05002294