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MMsINC code: MMs01131845

Type: Neutral
Formula: C₂₂H₃₀N₂O₃

SMILES:

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

InChI:

InChI=1/C22H30N2O3/c1-3-14-27-19-22(25)18-23(12-8-15-26-2)17-21-11-7-13-24(21)16-20-9-5-4-6-10-20/h1,4-7,9-11,13,22,25H,8,12,14-19H2,2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.309 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -2.71754	SlogP: 2.91841	Reactive groups: 0

Topological Properties
Globularity: 0.253718	Sterimol/B1: 2.2435	Sterimol/B2: 5.27161	Sterimol/B3: 5.70488
Sterimol/B4: 9.80034	Sterimol/L: 17.1964

Surface and Volume Properties
Accessible surface: 680.252	Positive charged surface: 450.747	Negative charged surface: 229.506	Volume: 392.25
Hydrophobic surface: 571.114	Hydrophilic surface: 109.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01131846
COMGENEX-ZINC04346786