MMsINC Database Search


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MMsINC code: MMs02582428

Type: Ionized
Formula: C₂₆H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+](Cc3ccccc3)C)C2=O)cc1

InChI:

InChI=1/C26H26N2O2/c1-19-24(17-28(2)16-20-9-5-3-6-10-20)26(29)23-15-22(13-14-25(23)27-19)30-18-21-11-7-4-8-12-21/h3-15H,16-18H2,1-2H3,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6359 kcal/mol

Physical Properties
Molecular Weight: 399.514 g/mol	logS: -5.68309	SlogP: 4.3955	Reactive groups: 1

Topological Properties
Globularity: 0.0440153	Sterimol/B1: 2.35757	Sterimol/B2: 3.62225	Sterimol/B3: 3.9361
Sterimol/B4: 8.57167	Sterimol/L: 21.3423

Surface and Volume Properties
Accessible surface: 725.453	Positive charged surface: 462.257	Negative charged surface: 263.196	Volume: 415.5
Hydrophobic surface: 648.599	Hydrophilic surface: 76.854

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

search links for this molecule:

Parent related molecule:

MMs02582427
OTAVA-ZINC03970572