MMsINC Database Search


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MMsINC code: MMs03524622

Type: Neutral
Formula: C₁₈H₂₁N₆O+

SMILES:

O(Cc1n(c2[n+](c1)c(ccc2)C)C)c1ccc(cc1)\C=N\N=C(N)N

InChI:

InChI=1/C18H21N6O/c1-13-4-3-5-17-23(2)15(11-24(13)17)12-25-16-8-6-14(7-9-16)10-21-22-18(19)20/h3-11H,12H2,1-2H3,(H4,19,20,22)/q+1/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4795 kcal/mol

Physical Properties
Molecular Weight: 337.407 g/mol	logS: -4.29484	SlogP: 1.88412	Reactive groups: 0

Topological Properties
Globularity: 0.00371492	Sterimol/B1: 2.39179	Sterimol/B2: 2.50533	Sterimol/B3: 2.51242
Sterimol/B4: 7.53601	Sterimol/L: 20.8024

Surface and Volume Properties
Accessible surface: 633.352	Positive charged surface: 455.191	Negative charged surface: 178.161	Volume: 336.875
Hydrophobic surface: 409.005	Hydrophilic surface: 224.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.