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COMGENEX-ZINC04918027

MMsINC code: MMs01168496

Type: Ionized
Formula: C₂₅H₃₁N₂O₂+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1)CC=C

InChI:

InChI=1/C25H30N2O2/c1-2-15-26(19-25(28)21-29-20-23-12-7-4-8-13-23)18-24-14-9-16-27(24)17-22-10-5-3-6-11-22/h2-14,16,25,28H,1,15,17-21H2/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1969 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.535 g/mol	logS: -3.69422	SlogP: 3.4842	Reactive groups: 0

Topological Properties
Globularity: 0.122579	Sterimol/B1: 2.1277	Sterimol/B2: 2.97932	Sterimol/B3: 5.61261
Sterimol/B4: 10.7142	Sterimol/L: 17.799

Surface and Volume Properties
Accessible surface: 693.247	Positive charged surface: 449.397	Negative charged surface: 243.849	Volume: 421.625
Hydrophobic surface: 594.545	Hydrophilic surface: 98.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01168495
COMGENEX-ZINC04918027