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MMsINC code: MMs02011153

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O=C(C(=O)NCC[NH+]1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H24N4O2/c27-21(19-16-24-20-9-5-4-8-18(19)20)22(28)23-10-11-25-12-14-26(15-13-25)17-6-2-1-3-7-17/h1-9,16,24H,10-15H2,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.591 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -3.89635	SlogP: 0.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0296661	Sterimol/B1: 2.9385	Sterimol/B2: 3.16975	Sterimol/B3: 3.82547
Sterimol/B4: 6.42739	Sterimol/L: 22.0502

Surface and Volume Properties
Accessible surface: 683.611	Positive charged surface: 451.007	Negative charged surface: 226.626	Volume: 378
Hydrophobic surface: 529.979	Hydrophilic surface: 153.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02011152
IFLAB-ZINC04062341