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ASINEX-ZINC02298705

MMsINC code: MMs00268200

Type: Ionized
Formula: C₂₃H₃₄N₃O+

SMILES:

O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH+]1CCCCC1

InChI:

InChI=1/C23H33N3O/c1-3-5-13-20-18(11-4-2)23(19-12-7-8-14-21(19)24-20)25-22(27)17-26-15-9-6-10-16-26/h7-8,12,14H,3-6,9-11,13,15-17H2,1-2H3,(H,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9825 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.545 g/mol	logS: -5.53967	SlogP: 3.53714	Reactive groups: 0

Topological Properties
Globularity: 0.0691112	Sterimol/B1: 2.31934	Sterimol/B2: 3.26705	Sterimol/B3: 4.97287
Sterimol/B4: 9.81535	Sterimol/L: 17.8902

Surface and Volume Properties
Accessible surface: 698.02	Positive charged surface: 523.972	Negative charged surface: 168.307	Volume: 398.75
Hydrophobic surface: 609.043	Hydrophilic surface: 88.977

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

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Parent related molecule:

MMs00268199
ASINEX-ZINC02298705