MMsINC Database Search


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MMsINC code: MMs03580484

Type: Neutral
Formula: C₁₈H₂₁N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCN(C)C)-c1ccccc1)C

InChI:

InChI=1/C18H20N6O2/c1-21(2)9-10-23-13(12-7-5-4-6-8-12)11-24-14-15(19-17(23)24)22(3)18(26)20-16(14)25/h4-8,11H,9-10H2,1-3H3,(H,20,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4096 kcal/mol

Physical Properties
Molecular Weight: 353.406 g/mol	logS: -3.74989	SlogP: 1.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0496947	Sterimol/B1: 2.86489	Sterimol/B2: 3.77776	Sterimol/B3: 4.2556
Sterimol/B4: 8.16732	Sterimol/L: 15.5562

Surface and Volume Properties
Accessible surface: 587.538	Positive charged surface: 448.974	Negative charged surface: 138.564	Volume: 330.375
Hydrophobic surface: 405.689	Hydrophilic surface: 181.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.