MMsINC Database Search


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MMsINC code: MMs02817797

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O(C)c1cc-2c(CCc3c-2n(c2c3cc(OC)cc2)CCC[NH+](C)C)cc1

InChI:

InChI=1/C23H28N2O2/c1-24(2)12-5-13-25-22-11-9-18(27-4)15-21(22)19-10-7-16-6-8-17(26-3)14-20(16)23(19)25/h6,8-9,11,14-15H,5,7,10,12-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2315 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -4.67235	SlogP: 3.22504	Reactive groups: 0

Topological Properties
Globularity: 0.0446239	Sterimol/B1: 2.703	Sterimol/B2: 3.18336	Sterimol/B3: 3.38257
Sterimol/B4: 10.9486	Sterimol/L: 17.5537

Surface and Volume Properties
Accessible surface: 663.721	Positive charged surface: 541.896	Negative charged surface: 116.416	Volume: 383.375
Hydrophobic surface: 588.259	Hydrophilic surface: 75.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02817796
PUBCHEM-ZINC01651450