MMsINC Database Search


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MMsINC code: MMs00635285

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC1CCCCC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C19H21NO/c21-19(20-16-11-5-2-6-12-16)18-14-8-7-13-17(18)15-9-3-1-4-10-15/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7696 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.42853	SlogP: 4.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0949978	Sterimol/B1: 2.55415	Sterimol/B2: 3.2907	Sterimol/B3: 3.9262
Sterimol/B4: 9.51532	Sterimol/L: 13.6223

Surface and Volume Properties
Accessible surface: 537.818	Positive charged surface: 354.414	Negative charged surface: 181.047	Volume: 293.125
Hydrophobic surface: 524.688	Hydrophilic surface: 13.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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.