MMsINC Database Search


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MMsINC code: MMs03576419

Type: Ionized
Formula: C₂₄H₃₂N₄O+2

SMILES:

O=C(Nc1cc2[nH]c([n+](c2cc1)C)CC[NH+]1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H30N4O/c1-17-4-6-19(7-5-17)24(29)25-20-8-9-22-21(16-20)26-23(27(22)3)12-15-28-13-10-18(2)11-14-28/h4-9,16,18H,10-15H2,1-3H3,(H,25,29)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1765 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -5.12783	SlogP: 2.76959	Reactive groups: 0

Topological Properties
Globularity: 0.0190106	Sterimol/B1: 3.2225	Sterimol/B2: 3.3417	Sterimol/B3: 3.36199
Sterimol/B4: 6.39693	Sterimol/L: 24.1895

Surface and Volume Properties
Accessible surface: 734.859	Positive charged surface: 541.556	Negative charged surface: 193.302	Volume: 414.875
Hydrophobic surface: 593.535	Hydrophilic surface: 141.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03576418
PUBCHEM-ZINC06167768