MMsINC Database Search


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MMsINC code: MMs00336328

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O1C2C(CCC1)C(Nc1c2cccc1)c1ccccc1

InChI:

InChI=1/C18H19NO/c1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h1-5,7-9,11,15,17-19H,6,10,12H2/t15-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.132 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.84299	SlogP: 4.5121	Reactive groups: 0

Topological Properties
Globularity: 0.318078	Sterimol/B1: 2.1994	Sterimol/B2: 3.01967	Sterimol/B3: 4.90119
Sterimol/B4: 7.25191	Sterimol/L: 12.1345

Surface and Volume Properties
Accessible surface: 457.786	Positive charged surface: 318.081	Negative charged surface: 139.705	Volume: 264.25
Hydrophobic surface: 433.383	Hydrophilic surface: 24.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.