MMsINC Database Search


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MMsINC code: MMs01162616

Type: Neutral
Formula: C₂₃H₃₂N₂O₂

SMILES:

O(CC(O)CN(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/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.031 kcal/mol

Physical Properties
Molecular Weight: 368.521 g/mol	logS: -3.5778	SlogP: 3.84633	Reactive groups: 0

Topological Properties
Globularity: 0.202585	Sterimol/B1: 2.48903	Sterimol/B2: 4.31737	Sterimol/B3: 4.38491
Sterimol/B4: 8.24065	Sterimol/L: 16.2277

Surface and Volume Properties
Accessible surface: 620.912	Positive charged surface: 398.637	Negative charged surface: 222.275	Volume: 395.875
Hydrophobic surface: 502.244	Hydrophilic surface: 118.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01162617
COMGENEX-ZINC04798257