MMsINC Database Search


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MMsINC code: MMs00227042

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O=C(NC1CC(CC(C1)C)(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H25NO/c1-14-11-16(13-20(2,3)12-14)21-19(22)18-10-6-8-15-7-4-5-9-17(15)18/h4-10,14,16H,11-13H2,1-3H3,(H,21,22)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.369 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -6.42569	SlogP: 4.7844	Reactive groups: 0

Topological Properties
Globularity: 0.127297	Sterimol/B1: 3.10723	Sterimol/B2: 3.23666	Sterimol/B3: 5.00925
Sterimol/B4: 6.09731	Sterimol/L: 15.0792

Surface and Volume Properties
Accessible surface: 533.002	Positive charged surface: 338.045	Negative charged surface: 185.672	Volume: 313
Hydrophobic surface: 466.501	Hydrophilic surface: 66.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.