MMsINC Database Search


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MMsINC code: MMs03101707

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(C(CN1CC[NH+](CC1)CCC(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/p+1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.217 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -3.18844	SlogP: 1.8893	Reactive groups: 0

Topological Properties
Globularity: 0.0899157	Sterimol/B1: 2.12674	Sterimol/B2: 3.87843	Sterimol/B3: 5.17907
Sterimol/B4: 8.63051	Sterimol/L: 18.8869

Surface and Volume Properties
Accessible surface: 683.972	Positive charged surface: 504.824	Negative charged surface: 179.148	Volume: 384.375
Hydrophobic surface: 620.439	Hydrophilic surface: 63.533

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

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Parent related molecule:

MMs03101706
PUBCHEM-ZINC04213140