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MMsINC code: MMs01258155

Type: Ionized
Formula: C₂₅H₂₈N₄+2

SMILES:

[nH+]1c2c([nH]c1CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C25H26N4/c1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)29-17-15-28(16-18-29)19-24-26-22-13-7-8-14-23(22)27-24/h1-14,25H,15-19H2,(H,26,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.641 kcal/mol

Physical Properties
Molecular Weight: 384.527 g/mol	logS: -5.0416	SlogP: 2.834	Reactive groups: 0

Topological Properties
Globularity: 0.0896607	Sterimol/B1: 2.48082	Sterimol/B2: 3.49045	Sterimol/B3: 4.96116
Sterimol/B4: 9.09344	Sterimol/L: 18.8816

Surface and Volume Properties
Accessible surface: 698.462	Positive charged surface: 474.258	Negative charged surface: 224.204	Volume: 406.125
Hydrophobic surface: 619.749	Hydrophilic surface: 78.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01258152
ENAMINE-ZINC02625096