MMsINC Database Search


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MMsINC code: MMs01162755

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(CC(O)C[NH+](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/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0015 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -3.07949	SlogP: 2.12081	Reactive groups: 0

Topological Properties
Globularity: 0.107579	Sterimol/B1: 2.08088	Sterimol/B2: 3.84401	Sterimol/B3: 3.86917
Sterimol/B4: 11.3374	Sterimol/L: 17.4263

Surface and Volume Properties
Accessible surface: 680.517	Positive charged surface: 434.328	Negative charged surface: 246.189	Volume: 393.75
Hydrophobic surface: 563.236	Hydrophilic surface: 117.281

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:

MMs01162754
COMGENEX-ZINC04798741