MMsINC Database Search


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MMsINC code: MMs03434297

Type: Neutral
Formula: C₂₃H₂₂N₅O₂+

SMILES:

O=C1N(CCc2ccccc2)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1)C)C

InChI:

InChI=1/C23H21N5O2/c1-16-15-27-19-20(24-22(27)28(16)18-11-7-4-8-12-18)25(2)23(30)26(21(19)29)14-13-17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0718 kcal/mol

Physical Properties
Molecular Weight: 400.462 g/mol	logS: -5.31745	SlogP: 3.10719	Reactive groups: 0

Topological Properties
Globularity: 0.0265091	Sterimol/B1: 2.24891	Sterimol/B2: 2.8932	Sterimol/B3: 4.09361
Sterimol/B4: 8.98837	Sterimol/L: 20.6798

Surface and Volume Properties
Accessible surface: 672.491	Positive charged surface: 446.718	Negative charged surface: 225.773	Volume: 384.625
Hydrophobic surface: 562.653	Hydrophilic surface: 109.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.