MMsINC Database Search


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MMsINC code: MMs03027804

Type: Ionized
Formula: C₂₁H₃₁N₂O₃+

SMILES:

Oc1cc2c(CCCC23CC(=O)N(CCCC[NH+](CC)CC)C3=O)cc1

InChI:

InChI=1/C21H30N2O3/c1-3-22(4-2)12-5-6-13-23-19(25)15-21(20(23)26)11-7-8-16-9-10-17(24)14-18(16)21/h9-10,14,24H,3-8,11-13,15H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4198 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -3.4375	SlogP: 1.43007	Reactive groups: 0

Topological Properties
Globularity: 0.0891735	Sterimol/B1: 2.91103	Sterimol/B2: 4.63479	Sterimol/B3: 5.90072
Sterimol/B4: 6.50044	Sterimol/L: 17.5786

Surface and Volume Properties
Accessible surface: 667.898	Positive charged surface: 472.771	Negative charged surface: 195.126	Volume: 374.375
Hydrophobic surface: 504.239	Hydrophilic surface: 163.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03027803
PUBCHEM-ZINC03631739