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NIH-ZINC04103494

MMsINC code: MMs02532021

Type: Ionized
Formula: C₂₅H₃₅N₄O₄+

SMILES:

O1CCOc2c1cc1C=C(CN(CC[NH+]3CCCC3)C(=O)NC3CCCCC3)C(=O)Nc1c2

InChI:

InChI=1/C25H34N4O4/c30-24-19(14-18-15-22-23(16-21(18)27-24)33-13-12-32-22)17-29(11-10-28-8-4-5-9-28)25(31)26-20-6-2-1-3-7-20/h14-16,20H,1-13,17H2,(H,26,31)(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6944 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 455.579 g/mol	logS: -4.2792	SlogP: 1.8163	Reactive groups: 0

Topological Properties
Globularity: 0.073134	Sterimol/B1: 2.94669	Sterimol/B2: 4.84044	Sterimol/B3: 5.64862
Sterimol/B4: 9.43675	Sterimol/L: 18.6738

Surface and Volume Properties
Accessible surface: 748.913	Positive charged surface: 610.523	Negative charged surface: 138.39	Volume: 446
Hydrophobic surface: 644.754	Hydrophilic surface: 104.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Parent related molecule:

MMs02532020
NIH-ZINC04103494