MMsINC Database Search


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MMsINC code: MMs00356555

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O(C)c1cc(NC(=O)C[NH+]2CCC(n3c4c(nc3)cccc4)CC2)ccc1

InChI:

InChI=1/C21H24N4O2/c1-27-18-6-4-5-16(13-18)23-21(26)14-24-11-9-17(10-12-24)25-15-22-19-7-2-3-8-20(19)25/h2-8,13,15,17H,9-12,14H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5785 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.17128	SlogP: 1.9989	Reactive groups: 0

Topological Properties
Globularity: 0.0284771	Sterimol/B1: 2.5642	Sterimol/B2: 3.39005	Sterimol/B3: 3.88135
Sterimol/B4: 7.26232	Sterimol/L: 20.5696

Surface and Volume Properties
Accessible surface: 660.811	Positive charged surface: 462.757	Negative charged surface: 198.054	Volume: 364.75
Hydrophobic surface: 565.882	Hydrophilic surface: 94.929

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

search links for this molecule:

Parent related molecule:

MMs00356554
ASINEX-ZINC04618635