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ASINEX-ZINC04857010

MMsINC code: MMs00385708

Type: Ionized
Formula: C₂₃H₃₁N₆O+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)C(CC)c2nnnn2CCc2ccccc2)cc1

InChI:

InChI=1/C23H30N6O/c1-3-22(23-24-25-26-29(23)14-13-19-7-5-4-6-8-19)28-17-15-27(16-18-28)20-9-11-21(30-2)12-10-20/h4-12,22H,3,13-18H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.244 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -3.18767	SlogP: 2.14247	Reactive groups: 0

Topological Properties
Globularity: 0.101407	Sterimol/B1: 2.17512	Sterimol/B2: 2.44484	Sterimol/B3: 7.4448
Sterimol/B4: 8.449	Sterimol/L: 20.1876

Surface and Volume Properties
Accessible surface: 716.648	Positive charged surface: 467.674	Negative charged surface: 215.658	Volume: 420.375
Hydrophobic surface: 630.469	Hydrophilic surface: 86.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00385707
ASINEX-ZINC04857010