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MMsINC code: MMs01930251

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-24-19-10-9-17(22-21(26)16-7-3-2-4-8-16)15-18(19)23-20(24)11-14-25-12-5-6-13-25/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5763 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -3.96131	SlogP: 2.40597	Reactive groups: 0

Topological Properties
Globularity: 0.02336	Sterimol/B1: 2.26042	Sterimol/B2: 2.97987	Sterimol/B3: 3.71059
Sterimol/B4: 8.35828	Sterimol/L: 20.2935

Surface and Volume Properties
Accessible surface: 654.494	Positive charged surface: 464.093	Negative charged surface: 190.401	Volume: 358.875
Hydrophobic surface: 573.195	Hydrophilic surface: 81.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01930250
IBS-ZINC05206944