MMsINC Database Search


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MMsINC code: MMs00751653

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O(CCCC[NH+](CC)CC)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-3-22(4-2)16-8-9-17-24-20-14-12-19(13-15-20)21(23)18-10-6-5-7-11-18/h5-7,10-15H,3-4,8-9,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.741 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -4.43953	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.0251481	Sterimol/B1: 2.45761	Sterimol/B2: 3.07154	Sterimol/B3: 3.93068
Sterimol/B4: 6.38534	Sterimol/L: 20.9863

Surface and Volume Properties
Accessible surface: 671.574	Positive charged surface: 454.561	Negative charged surface: 217.013	Volume: 358.75
Hydrophobic surface: 576.326	Hydrophilic surface: 95.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00751652
CHEMBRIDGE-ZINC03003759