MMsINC Database Search


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MMsINC code: MMs00053195

Type: Neutral
Formula: C₁₉H₃₁NO₂

SMILES:

OC(=O)c1ccc(N(CCCCCC)CCCCCC)cc1

InChI:

InChI=1/C19H31NO2/c1-3-5-7-9-15-20(16-10-8-6-4-2)18-13-11-17(12-14-18)19(21)22/h11-14H,3-10,15-16H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1027 kcal/mol

Physical Properties
Molecular Weight: 305.462 g/mol	logS: -5.43097	SlogP: 5.3518	Reactive groups: 0

Topological Properties
Globularity: 0.0504171	Sterimol/B1: 2.13289	Sterimol/B2: 2.57095	Sterimol/B3: 3.56724
Sterimol/B4: 11.7338	Sterimol/L: 18.069

Surface and Volume Properties
Accessible surface: 657.125	Positive charged surface: 472.979	Negative charged surface: 184.146	Volume: 341.125
Hydrophobic surface: 504.579	Hydrophilic surface: 152.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00053196
APOLLO-ZINC02555794