MMsINC Database Search


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MMsINC code: MMs03944503

Type: Neutral
Formula: C₂₀H₂₂N₅O+

SMILES:

O(Cc1ccccc1)c1ccc(N\C(=[NH+]/c2nc(cc(n2)C)C)\N)cc1

InChI:

InChI=1/C20H21N5O/c1-14-12-15(2)23-20(22-14)25-19(21)24-17-8-10-18(11-9-17)26-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H3,21,22,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.29571 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.37808	SlogP: 2.07774	Reactive groups: 0

Topological Properties
Globularity: 0.0329442	Sterimol/B1: 2.25817	Sterimol/B2: 3.46343	Sterimol/B3: 3.88176
Sterimol/B4: 7.88542	Sterimol/L: 20.8767

Surface and Volume Properties
Accessible surface: 653.55	Positive charged surface: 420.313	Negative charged surface: 233.236	Volume: 348
Hydrophobic surface: 535.635	Hydrophilic surface: 117.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.