MMsINC Database Search


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MMsINC code: MMs03311878

Type: Ionized
Formula: C₂₃H₃₃N₂O₂+

SMILES:

O(C(N1CC[NH+](CC1)CCC(O)c1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C23H32N2O2/c1-2-27-23(19-20-9-5-3-6-10-20)25-17-15-24(16-18-25)14-13-22(26)21-11-7-4-8-12-21/h3-12,22-23,26H,2,13-19H2,1H3/p+1/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3657 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -3.45785	SlogP: 2.01137	Reactive groups: 0

Topological Properties
Globularity: 0.0798543	Sterimol/B1: 2.33787	Sterimol/B2: 3.79452	Sterimol/B3: 4.82619
Sterimol/B4: 8.6425	Sterimol/L: 20.2387

Surface and Volume Properties
Accessible surface: 715.082	Positive charged surface: 504.698	Negative charged surface: 210.385	Volume: 398.375
Hydrophobic surface: 630.73	Hydrophilic surface: 84.352

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

MMs03311877
PUBCHEM-ZINC05576080