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MMsINC code: MMs02263615

Type: Ionized
Formula: C₂₃H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc(c3c(c2ccc1)cccc3)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.757 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -4.97677	SlogP: 2.3243	Reactive groups: 0

Topological Properties
Globularity: 0.0579984	Sterimol/B1: 2.39477	Sterimol/B2: 4.96947	Sterimol/B3: 5.94066
Sterimol/B4: 8.10027	Sterimol/L: 17.0293

Surface and Volume Properties
Accessible surface: 651.625	Positive charged surface: 445.418	Negative charged surface: 189.769	Volume: 374.125
Hydrophobic surface: 540.044	Hydrophilic surface: 111.581

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:

MMs02263614
NCID-ZINC01613482