MMsINC Database Search


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MMsINC code: MMs02842129

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

O(C(c1ccccc1C)c1ccc(cc1)C)CC[NH+](C)C

InChI:

InChI=1/C19H25NO/c1-15-9-11-17(12-10-15)19(21-14-13-20(3)4)18-8-6-5-7-16(18)2/h5-12,19H,13-14H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3877 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.09032	SlogP: 2.64944	Reactive groups: 0

Topological Properties
Globularity: 0.258127	Sterimol/B1: 2.09239	Sterimol/B2: 3.41902	Sterimol/B3: 4.87207
Sterimol/B4: 10.8498	Sterimol/L: 12.6586

Surface and Volume Properties
Accessible surface: 579.258	Positive charged surface: 428.928	Negative charged surface: 150.329	Volume: 319.875
Hydrophobic surface: 531.247	Hydrophilic surface: 48.011

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

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:

MMs02842128
PUBCHEM-ZINC01999765