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MMsINC code: MMs00567010

Type: Ionized
Formula: C₂₂H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)Cc1nc2cc(NCc3ccc(OCC)cc3)ccc2n1C

InChI:

InChI=1/C22H28N4O2/c1-3-28-19-7-4-17(5-8-19)15-23-18-6-9-21-20(14-18)24-22(25(21)2)16-26-10-12-27-13-11-26/h4-9,14,23H,3,10-13,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4142 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -3.6109	SlogP: 2.8912	Reactive groups: 0

Topological Properties
Globularity: 0.0365429	Sterimol/B1: 3.23597	Sterimol/B2: 3.5431	Sterimol/B3: 4.01319
Sterimol/B4: 8.03212	Sterimol/L: 20.542

Surface and Volume Properties
Accessible surface: 716.986	Positive charged surface: 556.304	Negative charged surface: 160.683	Volume: 390.125
Hydrophobic surface: 629.989	Hydrophilic surface: 86.997

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:

MMs00567009
CHEMBLOCK-ZINC04629491