MMsINC Database Search


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

PUBCHEM-ZINC05978729

MMsINC code: MMs03474066

Type: Ionized
Formula: C₂₁H₃₃N₂O₃+

SMILES:

O(C)c1ccc(cc1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCCC

InChI:

InChI=1/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/p+1/t18-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -3.47764	SlogP: 1.5679	Reactive groups: 0

Topological Properties
Globularity: 0.111973	Sterimol/B1: 3.76933	Sterimol/B2: 4.27211	Sterimol/B3: 4.88315
Sterimol/B4: 8.93707	Sterimol/L: 16.9896

Surface and Volume Properties
Accessible surface: 656.932	Positive charged surface: 531.74	Negative charged surface: 125.192	Volume: 378.5
Hydrophobic surface: 549.373	Hydrophilic surface: 107.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03474065
PUBCHEM-ZINC05978729