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MMsINC code: MMs02471984

Type: Ionized
Formula: C₂₂H₂₉N₄O+

SMILES:

O=C(NCCCCCC[NH2+]CCN)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C22H28N4O/c23-12-15-24-13-5-1-2-6-14-25-22(27)19-10-7-9-18-16-17-8-3-4-11-20(17)26-21(18)19/h3-4,7-11,16,24H,1-2,5-6,12-15,23H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9354 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -4.20722	SlogP: 2.2003	Reactive groups: 0

Topological Properties
Globularity: 0.0287466	Sterimol/B1: 2.48028	Sterimol/B2: 2.82507	Sterimol/B3: 4.01853
Sterimol/B4: 9.69343	Sterimol/L: 21.7307

Surface and Volume Properties
Accessible surface: 711.06	Positive charged surface: 510.573	Negative charged surface: 189.935	Volume: 384
Hydrophobic surface: 556.582	Hydrophilic surface: 154.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02471983
NCID-ZINC05541372