MMsINC Database Search


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MMsINC code: MMs01306062

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)C(C(NC(=O)Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-17(22-20(24)16-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)23-12-14-25-15-13-23/h2-11,17,21H,12-16H2,1H3,(H,22,24)/p+1/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4536 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.85257	SlogP: 1.48567	Reactive groups: 0

Topological Properties
Globularity: 0.187534	Sterimol/B1: 2.29774	Sterimol/B2: 3.26081	Sterimol/B3: 6.63583
Sterimol/B4: 7.87141	Sterimol/L: 15.6494

Surface and Volume Properties
Accessible surface: 612.239	Positive charged surface: 430.225	Negative charged surface: 182.014	Volume: 356.375
Hydrophobic surface: 561.901	Hydrophilic surface: 50.338

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

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:

MMs01306061
ENAMINE-ZINC03206220