MMsINC Database Search


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MMsINC code: MMs03780777

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

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

InChI:

InChI=1/C19H23NO2/c1-15-9-11-17(12-10-15)19(21)22-18(13-14-20(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4134 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.0837	SlogP: 2.52322	Reactive groups: 0

Topological Properties
Globularity: 0.130871	Sterimol/B1: 3.45103	Sterimol/B2: 4.76044	Sterimol/B3: 4.94162
Sterimol/B4: 8.49858	Sterimol/L: 14.991

Surface and Volume Properties
Accessible surface: 602.875	Positive charged surface: 414.082	Negative charged surface: 188.793	Volume: 324.75
Hydrophobic surface: 521.386	Hydrophilic surface: 81.489

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:

MMs03780776
PUBCHEM-ZINC06522473