MMsINC Database Search


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

MMsINC code: MMs01348946

Type: Neutral
Formula: C₁₉H₂₂NO₃+

SMILES:

O(C(=O)c1ccc(cc1)CC([NH+](C)C)C(=O)c1ccccc1)C

InChI:

InChI=1/C19H21NO3/c1-20(2)17(18(21)15-7-5-4-6-8-15)13-14-9-11-16(12-10-14)19(22)23-3/h4-12,17H,13H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5998 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -3.77439	SlogP: 1.41167	Reactive groups: 0

Topological Properties
Globularity: 0.0757507	Sterimol/B1: 2.02155	Sterimol/B2: 3.42189	Sterimol/B3: 5.62645
Sterimol/B4: 7.3951	Sterimol/L: 17.3841

Surface and Volume Properties
Accessible surface: 580.902	Positive charged surface: 396.164	Negative charged surface: 184.738	Volume: 323
Hydrophobic surface: 482.098	Hydrophilic surface: 98.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01348947
ENAMINE-ZINC03282773