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MMsINC code: MMs03392583

Type: Neutral
Formula: C₂₅H₂₇N₄O₂+

SMILES:

o1c2nc[n+](CCCN3CCOCC3)c(N)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H26N4O2/c26-24-22-21(19-8-3-1-4-9-19)23(20-10-5-2-6-11-20)31-25(22)27-18-29(24)13-7-12-28-14-16-30-17-15-28/h1-6,8-11,18,26H,7,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.603 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -7.61203	SlogP: 4.0202	Reactive groups: 0

Topological Properties
Globularity: 0.0766208	Sterimol/B1: 2.53885	Sterimol/B2: 3.33158	Sterimol/B3: 4.89598
Sterimol/B4: 8.87188	Sterimol/L: 19.6894

Surface and Volume Properties
Accessible surface: 705.898	Positive charged surface: 516.788	Negative charged surface: 184.393	Volume: 409.75
Hydrophobic surface: 589.843	Hydrophilic surface: 116.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs03392584
PUBCHEM-ZINC05804598