MMsINC Database Search


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MMsINC code: MMs00635297

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCCCC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C18H19NO/c20-18(19-13-7-2-8-14-19)17-12-6-5-11-16(17)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0008 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.60555	SlogP: 3.9797	Reactive groups: 0

Topological Properties
Globularity: 0.137391	Sterimol/B1: 2.51375	Sterimol/B2: 3.08077	Sterimol/B3: 4.05096
Sterimol/B4: 9.20901	Sterimol/L: 12.3637

Surface and Volume Properties
Accessible surface: 489.376	Positive charged surface: 309.367	Negative charged surface: 177.402	Volume: 277.875
Hydrophobic surface: 466.513	Hydrophilic surface: 22.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.