MMsINC Database Search


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MMsINC code: MMs00629313

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H19NO2/c1-21-16-9-6-14(7-10-16)8-11-18(20)19-13-12-15-4-2-3-5-17(15)19/h2-7,9-10H,8,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2358 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.42652	SlogP: 3.21704	Reactive groups: 0

Topological Properties
Globularity: 0.0597207	Sterimol/B1: 2.81983	Sterimol/B2: 4.26477	Sterimol/B3: 4.64829
Sterimol/B4: 5.96088	Sterimol/L: 16.0152

Surface and Volume Properties
Accessible surface: 540.915	Positive charged surface: 366.548	Negative charged surface: 174.366	Volume: 285
Hydrophobic surface: 496.743	Hydrophilic surface: 44.172

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.