MMsINC Database Search


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MMsINC code: MMs00817925

Type: Ionized
Formula: C₂₅H₃₇N₂O+

SMILES:

O(CCCCCC)c1ccc(cc1)C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C25H36N2O/c1-4-5-6-7-19-28-24-13-11-23(12-14-24)20-26-15-17-27(18-16-26)25-10-8-9-21(2)22(25)3/h8-14H,4-7,15-20H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.045 kcal/mol

Physical Properties
Molecular Weight: 381.584 g/mol	logS: -5.86194	SlogP: 4.43404	Reactive groups: 0

Topological Properties
Globularity: 0.036481	Sterimol/B1: 3.66798	Sterimol/B2: 3.75118	Sterimol/B3: 4.50022
Sterimol/B4: 6.4511	Sterimol/L: 23.9845

Surface and Volume Properties
Accessible surface: 756.526	Positive charged surface: 566.142	Negative charged surface: 190.384	Volume: 429.5
Hydrophobic surface: 701.236	Hydrophilic surface: 55.29

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

MMs00817924
CHEMBRIDGE-ZINC04980541