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MMsINC code: MMs01929542

Type: Ionized
Formula: C₁₆H₂₃N₄O₃+

SMILES:

O(CC)C(=O)Nc1cc2nc3n(CC[NH+](C3)CCOC)c2cc1

InChI:

InChI=1/C16H22N4O3/c1-3-23-16(21)17-12-4-5-14-13(10-12)18-15-11-19(8-9-22-2)6-7-20(14)15/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8265 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.27507	SlogP: 1.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0414563	Sterimol/B1: 3.86135	Sterimol/B2: 3.87517	Sterimol/B3: 4.08917
Sterimol/B4: 5.35137	Sterimol/L: 19.3445

Surface and Volume Properties
Accessible surface: 605.212	Positive charged surface: 478.633	Negative charged surface: 126.579	Volume: 313.5
Hydrophobic surface: 471.541	Hydrophilic surface: 133.671

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:

MMs01929541
IBS-ZINC05205205