MMsINC Database Search


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MMsINC code: MMs00601477

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCCC1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H19NO/c20-18(14-15-8-3-1-4-9-15)19-13-7-12-17(19)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8491 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.80677	SlogP: 3.68827	Reactive groups: 0

Topological Properties
Globularity: 0.145194	Sterimol/B1: 3.51316	Sterimol/B2: 4.1037	Sterimol/B3: 4.76466
Sterimol/B4: 6.11653	Sterimol/L: 12.7856

Surface and Volume Properties
Accessible surface: 516.625	Positive charged surface: 328.985	Negative charged surface: 187.64	Volume: 279.875
Hydrophobic surface: 497.516	Hydrophilic surface: 19.109

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.