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MMsINC code: MMs02011170

Type: Ionized
Formula: C₂₃H₂₇N₄O₂+

SMILES:

O=C(C(=O)NCC[NH+]1CCN(CC1)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H26N4O2/c1-17-21(19-9-5-6-10-20(19)25-17)22(28)23(29)24-11-12-26-13-15-27(16-14-26)18-7-3-2-4-8-18/h2-10,25H,11-16H2,1H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.351 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -4.20974	SlogP: 1.18032	Reactive groups: 0

Topological Properties
Globularity: 0.110084	Sterimol/B1: 2.48661	Sterimol/B2: 5.15038	Sterimol/B3: 6.16508
Sterimol/B4: 6.42396	Sterimol/L: 18.8871

Surface and Volume Properties
Accessible surface: 679.316	Positive charged surface: 448.161	Negative charged surface: 224.906	Volume: 393.875
Hydrophobic surface: 568.617	Hydrophilic surface: 110.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02011169
IFLAB-ZINC04062368