MMsINC Database Search


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MMsINC code: MMs03742398

Type: Neutral
Formula: C₂₂H₂₂N₅O+

SMILES:

O=C(NCCC[n+]1cc[nH]c1)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H21N5O/c28-22(24-12-7-14-26-15-13-23-17-26)20-16-27(19-10-5-2-6-11-19)25-21(20)18-8-3-1-4-9-18/h1-6,8-11,13,15-17H,7,12,14H2,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.059 kcal/mol

Physical Properties
Molecular Weight: 372.452 g/mol	logS: -4.55005	SlogP: 3.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0293014	Sterimol/B1: 2.53509	Sterimol/B2: 3.50437	Sterimol/B3: 3.66731
Sterimol/B4: 12.6215	Sterimol/L: 17.5634

Surface and Volume Properties
Accessible surface: 688.735	Positive charged surface: 462.167	Negative charged surface: 226.568	Volume: 369
Hydrophobic surface: 525.815	Hydrophilic surface: 162.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.