MMsINC Database Search


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MMsINC code: MMs01900279

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O1CCN(CC1)c1nc(cc(n1)N\N=C\c1ccc(OCC)cc1)C

InChI:

InChI=1/C18H23N5O2/c1-3-25-16-6-4-15(5-7-16)13-19-22-17-12-14(2)20-18(21-17)23-8-10-24-11-9-23/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.215 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -3.73264	SlogP: 2.46632	Reactive groups: 0

Topological Properties
Globularity: 0.0173352	Sterimol/B1: 2.98057	Sterimol/B2: 3.16096	Sterimol/B3: 4.22846
Sterimol/B4: 7.08155	Sterimol/L: 17.9113

Surface and Volume Properties
Accessible surface: 646.028	Positive charged surface: 479.128	Negative charged surface: 166.899	Volume: 337.125
Hydrophobic surface: 521.656	Hydrophilic surface: 124.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.