MMsINC Database Search


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MMsINC code: MMs02854953

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C(=O)c1ccccc1CCc1ccccc1)CCC[NH+](C)C

InChI:

InChI=1/C20H25NO2/c1-21(2)15-8-16-23-20(22)19-12-7-6-11-18(19)14-13-17-9-4-3-5-10-17/h3-7,9-12H,8,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6894 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.33318	SlogP: 2.16314	Reactive groups: 0

Topological Properties
Globularity: 0.0439949	Sterimol/B1: 2.59444	Sterimol/B2: 4.0543	Sterimol/B3: 4.56824
Sterimol/B4: 8.48779	Sterimol/L: 17.7834

Surface and Volume Properties
Accessible surface: 636.017	Positive charged surface: 460.998	Negative charged surface: 175.02	Volume: 341.125
Hydrophobic surface: 560.033	Hydrophilic surface: 75.984

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

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Parent related molecule:

MMs02854952
PUBCHEM-ZINC02019291