MMsINC Database Search


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MMsINC code: MMs00362474

Type: Ionized
Formula: C₂₃H₂₂N₃O₂+

SMILES:

O=C1N(C(=O)c2c3c1ccc(N1CC[NH2+]CC1)c3ccc2)c1cc(ccc1)C

InChI:

InChI=1/C23H21N3O2/c1-15-4-2-5-16(14-15)26-22(27)18-7-3-6-17-20(25-12-10-24-11-13-25)9-8-19(21(17)18)23(26)28/h2-9,14,24H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.724 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -5.92919	SlogP: 2.33222	Reactive groups: 0

Topological Properties
Globularity: 0.0345653	Sterimol/B1: 2.38881	Sterimol/B2: 2.83215	Sterimol/B3: 4.07728
Sterimol/B4: 7.3225	Sterimol/L: 18.1898

Surface and Volume Properties
Accessible surface: 615.414	Positive charged surface: 417.561	Negative charged surface: 188.635	Volume: 363.875
Hydrophobic surface: 490.861	Hydrophilic surface: 124.553

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

search links for this molecule:

Parent related molecule:

MMs00362473
ASINEX-ZINC04713023