MMsINC Database Search


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MMsINC code: MMs03364754

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc(cc(c2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-16-13-17(2)15-18(14-16)23-22-19-5-3-4-6-20(19)24-21(25-22)7-8-26-9-11-27-12-10-26/h3-6,13-15H,7-12H2,1-2H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0977 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.04567	SlogP: 2.44781	Reactive groups: 0

Topological Properties
Globularity: 0.104886	Sterimol/B1: 2.40701	Sterimol/B2: 3.39721	Sterimol/B3: 6.2486
Sterimol/B4: 10.435	Sterimol/L: 16.8272

Surface and Volume Properties
Accessible surface: 681.913	Positive charged surface: 487.158	Negative charged surface: 189.827	Volume: 376
Hydrophobic surface: 606.199	Hydrophilic surface: 75.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03364753
PUBCHEM-ZINC05734337