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COMGENEX-ZINC04419114

MMsINC code: MMs01137734

Type: Ionized
Formula: C₂₇H₃₄N₃O₂+

SMILES:

o1c(ccc1C[NH+](Cc1ccccc1C)C1CCCCC1)C(=O)NCCc1ncccc1

InChI:

InChI=1/C27H33N3O2/c1-21-9-5-6-10-22(21)19-30(24-12-3-2-4-13-24)20-25-14-15-26(32-25)27(31)29-18-16-23-11-7-8-17-28-23/h5-11,14-15,17,24H,2-4,12-13,16,18-20H2,1H3,(H,29,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 432.588 g/mol	logS: -5.71967	SlogP: 4.40609	Reactive groups: 0

Topological Properties
Globularity: 0.0745954	Sterimol/B1: 2.24773	Sterimol/B2: 5.33164	Sterimol/B3: 5.98274
Sterimol/B4: 6.3886	Sterimol/L: 20.7483

Surface and Volume Properties
Accessible surface: 765.137	Positive charged surface: 520.227	Negative charged surface: 244.91	Volume: 456.5
Hydrophobic surface: 703.06	Hydrophilic surface: 62.077

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:

MMs01137733
COMGENEX-ZINC04419114