MMsINC Database Search


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MMsINC code: MMs03673732

Type: Neutral
Formula: C₁₉H₂₃N₄O₂-

SMILES:

O(CCCCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=[N-]

InChI:

InChI=1/C19H23N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H5-,20,21,22,23)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9575 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.81544	SlogP: 2.87347	Reactive groups: 0

Topological Properties
Globularity: 0.00457623	Sterimol/B1: 2.37527	Sterimol/B2: 2.37583	Sterimol/B3: 3.24264
Sterimol/B4: 5.40958	Sterimol/L: 22.8949

Surface and Volume Properties
Accessible surface: 654.927	Positive charged surface: 397.949	Negative charged surface: 256.978	Volume: 339.125
Hydrophobic surface: 437.478	Hydrophilic surface: 217.449

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