MMsINC Database Search


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MMsINC code: MMs03287261

Type: Ionized
Formula: C₂₂H₃₆N₂O₃+2

SMILES:

O1CC[NH+](CC1)CC1(C[NH+](C)C(CC1(OC(=O)CC)c1ccccc1)C)C

InChI:

InChI=1/C22H34N2O3/c1-5-20(25)27-22(19-9-7-6-8-10-19)15-18(2)23(4)16-21(22,3)17-24-11-13-26-14-12-24/h6-10,18H,5,11-17H2,1-4H3/p+2/t18-,21+,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.103 kcal/mol

Physical Properties
Molecular Weight: 376.541 g/mol	logS: -2.97014	SlogP: 0.3749	Reactive groups: 1

Topological Properties
Globularity: 0.245813	Sterimol/B1: 2.48935	Sterimol/B2: 6.12734	Sterimol/B3: 6.39369
Sterimol/B4: 6.93999	Sterimol/L: 15.3078

Surface and Volume Properties
Accessible surface: 638.29	Positive charged surface: 492.786	Negative charged surface: 145.504	Volume: 403.625
Hydrophobic surface: 522.535	Hydrophilic surface: 115.755

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

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Parent related molecule:

MMs03287260
PUBCHEM-ZINC05497978