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MMsINC code: MMs03118154

Type: Ionized
Formula: C₂₃H₂₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C

InChI:

InChI=1/C23H28N4O/c1-3-25-12-14-26(15-13-25)22(28)16-20(19-9-5-4-6-10-19)21-17-24-23-18(2)8-7-11-27(21)23/h4-11,17,20H,3,12-16H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4357 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -2.76113	SlogP: 2.0397	Reactive groups: 0

Topological Properties
Globularity: 0.0972499	Sterimol/B1: 3.68729	Sterimol/B2: 3.78674	Sterimol/B3: 5.32992
Sterimol/B4: 7.64497	Sterimol/L: 18.8824

Surface and Volume Properties
Accessible surface: 682.558	Positive charged surface: 481.963	Negative charged surface: 200.595	Volume: 397.25
Hydrophobic surface: 595.972	Hydrophilic surface: 86.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03118153
PUBCHEM-ZINC04382052