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MMsINC code: MMs00564525

Type: Ionized
Formula: C₂₃H₃₁N₄O+

SMILES:

O(CC)c1ccc(cc1)CNc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1

InChI:

InChI=1/C23H30N4O/c1-3-28-20-10-7-18(8-11-20)16-24-19-9-12-22-21(15-19)25-23(26(22)2)17-27-13-5-4-6-14-27/h7-12,15,24H,3-6,13-14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7467 kcal/mol

Physical Properties
Molecular Weight: 379.528 g/mol	logS: -4.07357	SlogP: 4.0449	Reactive groups: 0

Topological Properties
Globularity: 0.035252	Sterimol/B1: 3.52217	Sterimol/B2: 3.69092	Sterimol/B3: 3.96129
Sterimol/B4: 8.42343	Sterimol/L: 20.8046

Surface and Volume Properties
Accessible surface: 733.383	Positive charged surface: 560.47	Negative charged surface: 172.914	Volume: 400.375
Hydrophobic surface: 661.689	Hydrophilic surface: 71.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00564524
CHEMBLOCK-ZINC04624613