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MMsINC code: MMs00967794

Type: Ionized
Formula: C₂₂H₃₁N₄O₂+

SMILES:

o1nc(nc1CCC(=O)N1CCC([NH+]2CCCCC2)CC1)-c1ccc(cc1)C

InChI:

InChI=1/C22H30N4O2/c1-17-5-7-18(8-6-17)22-23-20(28-24-22)9-10-21(27)26-15-11-19(12-16-26)25-13-3-2-4-14-25/h5-8,19H,2-4,9-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9785 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.82121	SlogP: 2.03739	Reactive groups: 0

Topological Properties
Globularity: 0.0446432	Sterimol/B1: 2.51319	Sterimol/B2: 3.36757	Sterimol/B3: 3.59722
Sterimol/B4: 7.78067	Sterimol/L: 21.013

Surface and Volume Properties
Accessible surface: 708.478	Positive charged surface: 513.712	Negative charged surface: 194.767	Volume: 391.875
Hydrophobic surface: 608.541	Hydrophilic surface: 99.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00967793
CHEMDIV-ZINC04921130