MMsINC Database Search


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MMsINC code: MMs01776885

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O(CCC)c1ccc(cc1)-c1nc(N2CC[NH+](CC2)C)c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-3-16-27-18-10-8-17(9-11-18)21-23-20-7-5-4-6-19(20)22(24-21)26-14-12-25(2)13-15-26/h4-11H,3,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.145 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.66045	SlogP: 2.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0241286	Sterimol/B1: 3.34905	Sterimol/B2: 3.49576	Sterimol/B3: 3.96135
Sterimol/B4: 9.05309	Sterimol/L: 19.0388

Surface and Volume Properties
Accessible surface: 674.558	Positive charged surface: 499.867	Negative charged surface: 165.085	Volume: 379.5
Hydrophobic surface: 567.34	Hydrophilic surface: 107.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01776884
IBS-ZINC01816773