MMsINC Database Search


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MMsINC code: MMs01162753

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8433 kcal/mol

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

Topological Properties
Globularity: 0.154926	Sterimol/B1: 2.44389	Sterimol/B2: 3.18696	Sterimol/B3: 4.94676
Sterimol/B4: 9.16248	Sterimol/L: 17.1539

Surface and Volume Properties
Accessible surface: 633.882	Positive charged surface: 409.279	Negative charged surface: 224.603	Volume: 394.125
Hydrophobic surface: 511.728	Hydrophilic surface: 122.154

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

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Parent related molecule:

MMs01162752
COMGENEX-ZINC04798739