MMsINC Database Search


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MMsINC code: MMs03092654

Type: Neutral
Formula: C₂₃H₂₈N₄O+2

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2[n+](c1)c1c(n2CC[NH+]2CCCCC2)cccc1

InChI:

InChI=1/C23H26N4O/c1-28-19-11-9-18(10-12-19)20-17-27-22-8-4-3-7-21(22)26(23(27)24-20)16-15-25-13-5-2-6-14-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1024 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -5.4343	SlogP: 2.7189	Reactive groups: 0

Topological Properties
Globularity: 0.0477885	Sterimol/B1: 2.32797	Sterimol/B2: 2.78286	Sterimol/B3: 3.92632
Sterimol/B4: 11.3992	Sterimol/L: 17.9544

Surface and Volume Properties
Accessible surface: 688.081	Positive charged surface: 526.664	Negative charged surface: 161.417	Volume: 387.75
Hydrophobic surface: 595.006	Hydrophilic surface: 93.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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: no related molecules available.