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MMsINC code: MMs00962343

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O=C(Nc1ccccc1N1CC[NH+](CC1)C)Cc1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.981 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -3.55	SlogP: 2.05337	Reactive groups: 0

Topological Properties
Globularity: 0.217572	Sterimol/B1: 3.91372	Sterimol/B2: 5.67364	Sterimol/B3: 6.01611
Sterimol/B4: 7.24473	Sterimol/L: 14.1959

Surface and Volume Properties
Accessible surface: 622.998	Positive charged surface: 452.888	Negative charged surface: 166.212	Volume: 378.375
Hydrophobic surface: 524.128	Hydrophilic surface: 98.87

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

MMs00962342
CHEMDIV-ZINC04902037