MMsINC Database Search


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MMsINC code: MMs00496125

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C1Nc2c(cc(C)c(c2)C)C(C1)c1ccc(cc1)CC

InChI:

InChI=1/C19H21NO/c1-4-14-5-7-15(8-6-14)16-11-19(21)20-18-10-13(3)12(2)9-17(16)18/h5-10,16H,4,11H2,1-3H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5609 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.2322	SlogP: 4.33991	Reactive groups: 0

Topological Properties
Globularity: 0.158971	Sterimol/B1: 3.14004	Sterimol/B2: 4.07277	Sterimol/B3: 4.77113
Sterimol/B4: 6.15088	Sterimol/L: 15.1628

Surface and Volume Properties
Accessible surface: 530.866	Positive charged surface: 329.569	Negative charged surface: 201.296	Volume: 291.25
Hydrophobic surface: 445.46	Hydrophilic surface: 85.406

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.