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MMsINC code: MMs00321598

Type: Ionized
Formula: C₂₀H₂₅N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N1CC[NH+](CC1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3055 kcal/mol

Physical Properties
Molecular Weight: 397.459 g/mol	logS: -3.33907	SlogP: 0.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0955232	Sterimol/B1: 3.17991	Sterimol/B2: 3.37325	Sterimol/B3: 4.13763
Sterimol/B4: 10.2218	Sterimol/L: 14.8443

Surface and Volume Properties
Accessible surface: 651.966	Positive charged surface: 507.832	Negative charged surface: 144.134	Volume: 378
Hydrophobic surface: 493.408	Hydrophilic surface: 158.558

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00321597
ASINEX-ZINC04247403