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MMsINC code: MMs00917412

Type: Ionized
Formula: C₂₂H₃₁N₄O+

SMILES:

O=C(Nc1cc2c(nc(N3CC[NH+](CC3)C)cc2C)cc1)C1CCCCC1

InChI:

InChI=1/C22H30N4O/c1-16-14-21(26-12-10-25(2)11-13-26)24-20-9-8-18(15-19(16)20)23-22(27)17-6-4-3-5-7-17/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6778 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -4.76496	SlogP: 2.39672	Reactive groups: 0

Topological Properties
Globularity: 0.0368699	Sterimol/B1: 2.28132	Sterimol/B2: 3.28051	Sterimol/B3: 3.80249
Sterimol/B4: 7.27088	Sterimol/L: 20.3818

Surface and Volume Properties
Accessible surface: 673.826	Positive charged surface: 538.091	Negative charged surface: 130.747	Volume: 384.75
Hydrophobic surface: 566.002	Hydrophilic surface: 107.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00917411
CHEMDIV-ZINC03894778