MMsINC Database Search


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MMsINC code: MMs01173527

Type: Ionized
Formula: C₂₂H₃₂N₃O₄+

SMILES:

O1CC[NH+](CC1)CCN(Cc1n(ccc1)Cc1cc(OC)ccc1)CC(OC)=O

InChI:

InChI=1/C22H31N3O4/c1-27-21-7-3-5-19(15-21)16-25-8-4-6-20(25)17-24(18-22(26)28-2)10-9-23-11-13-29-14-12-23/h3-8,15H,9-14,16-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.025 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -2.13791	SlogP: 0.9679	Reactive groups: 1

Topological Properties
Globularity: 0.118443	Sterimol/B1: 2.24728	Sterimol/B2: 2.94865	Sterimol/B3: 5.4045
Sterimol/B4: 12.7334	Sterimol/L: 15.8945

Surface and Volume Properties
Accessible surface: 701.933	Positive charged surface: 553.423	Negative charged surface: 148.51	Volume: 411.75
Hydrophobic surface: 606.237	Hydrophilic surface: 95.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01173526
COMGENEX-ZINC05091070