MMsINC Database Search


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MMsINC code: MMs00271336

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCC1

InChI:

InChI=1/C21H24N4O2/c1-24-19-10-7-16(22-21(26)15-5-8-17(27-2)9-6-15)13-18(19)23-20(24)14-25-11-3-4-12-25/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8155 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -3.95022	SlogP: 2.6385	Reactive groups: 0

Topological Properties
Globularity: 0.022092	Sterimol/B1: 2.37696	Sterimol/B2: 2.75445	Sterimol/B3: 3.93574
Sterimol/B4: 8.42956	Sterimol/L: 20.292

Surface and Volume Properties
Accessible surface: 675.304	Positive charged surface: 503.975	Negative charged surface: 171.329	Volume: 367.625
Hydrophobic surface: 588.893	Hydrophilic surface: 86.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00271335
ASINEX-ZINC02437898