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ASINEX-ZINC04320321

MMsINC code: MMs00325567

Type: Ionized
Formula: C₂₄H₃₆N₃O+

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)C[NH+](CCCCC)CCCCC

InChI:

InChI=1/C24H35N3O/c1-3-5-9-16-27(17-10-6-4-2)18-23(28)26-24-19-12-7-8-14-21(19)25-22-15-11-13-20(22)24/h7-8,12,14H,3-6,9-11,13,15-18H2,1-2H3,(H,25,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8447 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.572 g/mol	logS: -5.74144	SlogP: 3.92724	Reactive groups: 0

Topological Properties
Globularity: 0.175211	Sterimol/B1: 2.40844	Sterimol/B2: 4.87453	Sterimol/B3: 5.83444
Sterimol/B4: 12.5261	Sterimol/L: 17.4628

Surface and Volume Properties
Accessible surface: 760.95	Positive charged surface: 569.456	Negative charged surface: 185.469	Volume: 416.375
Hydrophobic surface: 668.211	Hydrophilic surface: 92.739

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:

MMs00325566
ASINEX-ZINC04320321