MMsINC Database Search


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MMsINC code: MMs00325414

Type: Ionized
Formula: C₂₀H₂₅N₆O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C20H24N6O3/c1-3-24-9-11-25(12-10-24)19-21-17-16(18(28)22-20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,22,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2133 kcal/mol

Physical Properties
Molecular Weight: 397.459 g/mol	logS: -3.77227	SlogP: 0.0568	Reactive groups: 0

Topological Properties
Globularity: 0.128972	Sterimol/B1: 3.33796	Sterimol/B2: 3.62589	Sterimol/B3: 4.22293
Sterimol/B4: 10.2041	Sterimol/L: 16.2049

Surface and Volume Properties
Accessible surface: 644.098	Positive charged surface: 468.021	Negative charged surface: 176.077	Volume: 376.25
Hydrophobic surface: 439.477	Hydrophilic surface: 204.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00325413
ASINEX-ZINC04317974