MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02842586

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C(C(C[NH+](C)C)C)(c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C20H25NO2/c1-16(15-21(3)4)20(23-17(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16H,15H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9998 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.81891	SlogP: 2.5854	Reactive groups: 0

Topological Properties
Globularity: 0.513043	Sterimol/B1: 2.02991	Sterimol/B2: 5.04332	Sterimol/B3: 6.18327
Sterimol/B4: 9.10015	Sterimol/L: 13.2747

Surface and Volume Properties
Accessible surface: 569.693	Positive charged surface: 387.441	Negative charged surface: 182.251	Volume: 340
Hydrophobic surface: 491.387	Hydrophilic surface: 78.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02842585
PUBCHEM-ZINC02000252