MMsINC Database Search


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MMsINC code: MMs03048885

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(C1)cc(cc2)C(C)(C)C

InChI:

InChI=1/C20H25NO/c1-5-22-17-9-6-14(7-10-17)19-13-15-12-16(20(2,3)4)8-11-18(15)21-19/h6-12,19,21H,5,13H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7644 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -5.53028	SlogP: 5.18757	Reactive groups: 0

Topological Properties
Globularity: 0.0770103	Sterimol/B1: 2.5189	Sterimol/B2: 3.37549	Sterimol/B3: 4.79291
Sterimol/B4: 6.84827	Sterimol/L: 17.3718

Surface and Volume Properties
Accessible surface: 588.538	Positive charged surface: 401.724	Negative charged surface: 186.814	Volume: 320.375
Hydrophobic surface: 483.058	Hydrophilic surface: 105.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.