MMsINC Database Search


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

MMsINC code: MMs00338397

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-21(18-8-4-2-5-9-18,19-10-6-3-7-11-19)20(24)22-12-13-23-14-16-25-17-15-23/h2-11H,12-17H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.008 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.60169	SlogP: 1.0239	Reactive groups: 0

Topological Properties
Globularity: 0.14821	Sterimol/B1: 2.08363	Sterimol/B2: 5.90129	Sterimol/B3: 6.44934
Sterimol/B4: 6.57023	Sterimol/L: 15.7645

Surface and Volume Properties
Accessible surface: 629.634	Positive charged surface: 451.986	Negative charged surface: 177.648	Volume: 359
Hydrophobic surface: 561.138	Hydrophilic surface: 68.496

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:

MMs00338396
ASINEX-ZINC04454515