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MMsINC code: MMs00512242

Type: Ionized
Formula: C₁₈H₂₆N₅O₃+

SMILES:

O(CC)C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCN(CC1)C(=O)C

InChI:

InChI=1/C18H25N5O3/c1-4-26-18(25)19-14-5-6-16-15(11-14)20-17(21(16)3)12-22-7-9-23(10-8-22)13(2)24/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.048 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -2.20637	SlogP: 1.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0372216	Sterimol/B1: 2.50515	Sterimol/B2: 3.64105	Sterimol/B3: 3.92345
Sterimol/B4: 8.95629	Sterimol/L: 19.7021

Surface and Volume Properties
Accessible surface: 668.604	Positive charged surface: 504.153	Negative charged surface: 164.451	Volume: 350.25
Hydrophobic surface: 513.118	Hydrophilic surface: 155.486

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:

MMs00512241
CHEMBLOCK-ZINC01063772