MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01162752

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CC(C)C)CC#C

InChI:

InChI=1/C22H30N2O2/c1-4-13-26-18-22(25)17-23(14-19(2)3)16-21-11-8-12-24(21)15-20-9-6-5-7-10-20/h1,5-12,19,22,25H,13-18H2,2-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.495 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -3.10388	SlogP: 3.53791	Reactive groups: 0

Topological Properties
Globularity: 0.14208	Sterimol/B1: 2.19781	Sterimol/B2: 2.52795	Sterimol/B3: 5.53267
Sterimol/B4: 10.3738	Sterimol/L: 16.6346

Surface and Volume Properties
Accessible surface: 629.762	Positive charged surface: 374.503	Negative charged surface: 255.259	Volume: 382.375
Hydrophobic surface: 497.48	Hydrophilic surface: 132.282

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01162753
COMGENEX-ZINC04798739