MMsINC Database Search


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MMsINC code: MMs00839878

Type: Ionized
Formula: C₂₂H₃₂N₂O+2

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CCC([NH+](Cc2ccccc2)C)CC1

InChI:

InChI=1/C22H30N2O/c1-3-25-22-11-9-20(10-12-22)18-24-15-13-21(14-16-24)23(2)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.565 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -3.80331	SlogP: 1.8803	Reactive groups: 0

Topological Properties
Globularity: 0.0542333	Sterimol/B1: 2.97154	Sterimol/B2: 3.3804	Sterimol/B3: 4.1015
Sterimol/B4: 8.07523	Sterimol/L: 19.818

Surface and Volume Properties
Accessible surface: 667.801	Positive charged surface: 501.375	Negative charged surface: 166.426	Volume: 377.875
Hydrophobic surface: 591.427	Hydrophilic surface: 76.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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:

MMs00839877
CHEMDIV-ZINC00207716