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MMsINC code: MMs00924458

Type: Ionized
Formula: C₂₃H₂₈N₅O₂+

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1N1CC[NH+](CC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H27N5O2/c1-17-7-9-18(10-8-17)23-25-22(30-26-23)12-11-21(29)24-19-5-3-4-6-20(19)28-15-13-27(2)14-16-28/h3-10H,11-16H2,1-2H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.286 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -5.52078	SlogP: 1.95099	Reactive groups: 0

Topological Properties
Globularity: 0.0558328	Sterimol/B1: 3.03344	Sterimol/B2: 4.74401	Sterimol/B3: 5.00862
Sterimol/B4: 6.89434	Sterimol/L: 20.2359

Surface and Volume Properties
Accessible surface: 729.779	Positive charged surface: 506.693	Negative charged surface: 223.086	Volume: 410.375
Hydrophobic surface: 593.4	Hydrophilic surface: 136.379

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:

MMs00924457
CHEMDIV-ZINC04057363