MMsINC Database Search


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MMsINC code: MMs03294826

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCCCC1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H21NO/c1-15-7-5-6-14-20(15)19(21)18-12-10-17(11-13-18)16-8-3-2-4-9-16/h2-4,8-13,15H,5-7,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.038 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.93276	SlogP: 4.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0431539	Sterimol/B1: 2.32398	Sterimol/B2: 2.3571	Sterimol/B3: 4.09662
Sterimol/B4: 6.26361	Sterimol/L: 16.5378

Surface and Volume Properties
Accessible surface: 525.552	Positive charged surface: 319.811	Negative charged surface: 194.91	Volume: 289.625
Hydrophobic surface: 489.131	Hydrophilic surface: 36.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.