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ASINEX-ZINC04066719

MMsINC code: MMs00301568

Type: Ionized
Formula: C₂₃H₃₇N₄O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)C[NH+](CCCCC)CCCCC

InChI:

InChI=1/C23H36N4O/c1-5-7-11-15-27(16-12-8-6-2)18-23(28)25-21-17-22(26(3)4)24-20-14-10-9-13-19(20)21/h9-10,13-14,17H,5-8,11-12,15-16,18H2,1-4H3,(H,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6132 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.576 g/mol	logS: -5.40652	SlogP: 3.5046	Reactive groups: 0

Topological Properties
Globularity: 0.218871	Sterimol/B1: 2.25838	Sterimol/B2: 4.96803	Sterimol/B3: 7.13251
Sterimol/B4: 12.9854	Sterimol/L: 16.5151

Surface and Volume Properties
Accessible surface: 781.314	Positive charged surface: 613.701	Negative charged surface: 162.039	Volume: 424.875
Hydrophobic surface: 683.157	Hydrophilic surface: 98.157

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:

MMs00301567
ASINEX-ZINC04066719