MMsINC Database Search


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MMsINC code: MMs02639473

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1ccc(O)cc1

InChI:

InChI=1/C19H24N2O2/c1-2-23-19-6-4-3-5-18(19)21-13-11-20(12-14-21)15-16-7-9-17(22)10-8-16/h3-10,22H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.419 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.11817	SlogP: 1.9624	Reactive groups: 0

Topological Properties
Globularity: 0.0732531	Sterimol/B1: 2.53329	Sterimol/B2: 3.26463	Sterimol/B3: 3.71163
Sterimol/B4: 8.19354	Sterimol/L: 16.9442

Surface and Volume Properties
Accessible surface: 581.142	Positive charged surface: 416.361	Negative charged surface: 164.781	Volume: 329.625
Hydrophobic surface: 486.308	Hydrophilic surface: 94.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02639472
PUBCHEM-ZINC00207177