MMsINC Database Search


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MMsINC code: MMs01744773

Type: Neutral
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O=C(NCC[N+](Cc1ccccc1)(C)C)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C18H22N4O2/c1-22(2,14-15-6-4-3-5-7-15)11-10-19-18(23)16-8-9-17(13-21-24)20-12-16/h3-9,12-13H,10-11,14H2,1-2H3,(H-,19,20,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.818 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -1.78253	SlogP: 2.1625	Reactive groups: 0

Topological Properties
Globularity: 0.0397158	Sterimol/B1: 2.41645	Sterimol/B2: 3.63386	Sterimol/B3: 4.81982
Sterimol/B4: 5.17978	Sterimol/L: 20.9472

Surface and Volume Properties
Accessible surface: 612.134	Positive charged surface: 423.724	Negative charged surface: 188.41	Volume: 324.875
Hydrophobic surface: 410.231	Hydrophilic surface: 201.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.