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ASINEX-ZINC04888013

MMsINC code: MMs00394742

Type: Ionized
Formula: C₂₄H₃₂N₃O+

SMILES:

O=C(NC1CC2[NH+](C(C1)CCC2)CCc1ccccc1)NCc1ccccc1

InChI:

InChI=1/C24H31N3O/c28-24(25-18-20-10-5-2-6-11-20)26-21-16-22-12-7-13-23(17-21)27(22)15-14-19-8-3-1-4-9-19/h1-6,8-11,21-23H,7,12-18H2,(H2,25,26,28)/p+1/t21-,22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2987 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -4.38163	SlogP: 2.96327	Reactive groups: 1

Topological Properties
Globularity: 0.0731497	Sterimol/B1: 2.48947	Sterimol/B2: 3.45837	Sterimol/B3: 4.01128
Sterimol/B4: 11.0616	Sterimol/L: 18.2594

Surface and Volume Properties
Accessible surface: 709.029	Positive charged surface: 481.797	Negative charged surface: 227.232	Volume: 403
Hydrophobic surface: 636.312	Hydrophilic surface: 72.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00394741
ASINEX-ZINC04888013