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MMsINC code: MMs01567155

Type: Tautomer
Formula: C₂₄H₂₅N₄O₃+

SMILES:

O=C1N(CC(=O)c2ccccc2)C(=O)N(c2[nH+]cn(c12)CCCC)Cc1ccccc1

InChI:

InChI=1/C24H24N4O3/c1-2-3-14-26-17-25-22-21(26)23(30)28(16-20(29)19-12-8-5-9-13-19)24(31)27(22)15-18-10-6-4-7-11-18/h4-13,17H,2-3,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7465 kcal/mol

Physical Properties
Molecular Weight: 417.489 g/mol	logS: -5.57529	SlogP: 4.1004	Reactive groups: 0

Topological Properties
Globularity: 0.128574	Sterimol/B1: 2.57466	Sterimol/B2: 3.28265	Sterimol/B3: 5.12441
Sterimol/B4: 12.2172	Sterimol/L: 16.5068

Surface and Volume Properties
Accessible surface: 717.533	Positive charged surface: 467.909	Negative charged surface: 249.624	Volume: 408.375
Hydrophobic surface: 564.751	Hydrophilic surface: 152.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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:

MMs01567154
ENAMINE-ZINC04936264