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MMsINC code: MMs02263609

Type: Ionized
Formula: C₂₃H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc(c3c(c2ccc1)cccc3)-c1cccnc1

InChI:

InChI=1/C23H22N4O/c1-27(2)14-13-25-23(28)20-11-5-10-19-17-8-3-4-9-18(17)21(26-22(19)20)16-7-6-12-24-15-16/h3-12,15H,13-14H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2486 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -5.00797	SlogP: 2.3243	Reactive groups: 0

Topological Properties
Globularity: 0.056334	Sterimol/B1: 2.20026	Sterimol/B2: 5.27406	Sterimol/B3: 6.81198
Sterimol/B4: 7.19384	Sterimol/L: 16.9393

Surface and Volume Properties
Accessible surface: 642.484	Positive charged surface: 452.94	Negative charged surface: 175.51	Volume: 374.625
Hydrophobic surface: 526.094	Hydrophilic surface: 116.39

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

search links for this molecule:

Parent related molecule:

MMs02263608
NCID-ZINC01613479