MMsINC Database Search


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MMsINC code: MMs01162617

Type: Ionized
Formula: C₂₃H₃₃N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CC(C)C)CC#C

InChI:

InChI=1/C23H32N2O2/c1-5-13-27-18-23(26)17-24(14-19(2)3)16-22-11-8-12-25(22)15-21-10-7-6-9-20(21)4/h1,6-12,19,23,26H,13-18H2,2-4H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.008 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -3.55341	SlogP: 2.42923	Reactive groups: 0

Topological Properties
Globularity: 0.235352	Sterimol/B1: 2.56419	Sterimol/B2: 3.38951	Sterimol/B3: 6.39617
Sterimol/B4: 7.41674	Sterimol/L: 17.0601

Surface and Volume Properties
Accessible surface: 632.883	Positive charged surface: 416.029	Negative charged surface: 216.854	Volume: 410.5
Hydrophobic surface: 517.47	Hydrophilic surface: 115.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01162616
COMGENEX-ZINC04798257