MMsINC Database Search


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MMsINC code: MMs02760952

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(NC1CC(CC(C1)C)(C)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H27NO/c1-15-11-18(14-21(2,3)13-15)22-20(23)12-17-9-6-8-16-7-4-5-10-19(16)17/h4-10,15,18H,11-14H2,1-3H3,(H,22,23)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.878 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -6.48716	SlogP: 4.71327	Reactive groups: 0

Topological Properties
Globularity: 0.0806772	Sterimol/B1: 2.3522	Sterimol/B2: 3.72074	Sterimol/B3: 4.65971
Sterimol/B4: 6.01885	Sterimol/L: 15.2181

Surface and Volume Properties
Accessible surface: 556.397	Positive charged surface: 364.007	Negative charged surface: 184.937	Volume: 328
Hydrophobic surface: 484.527	Hydrophilic surface: 71.87

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.