MMsINC Database Search


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MMsINC code: MMs00121237

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)N1Cc2c(CC1(C)C)cccc2

InChI:

InChI=1/C19H22N2O/c1-14-8-10-17(11-9-14)20-18(22)21-13-16-7-5-4-6-15(16)12-19(21,2)3/h4-11H,12-13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8705 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.40231	SlogP: 4.63019	Reactive groups: 0

Topological Properties
Globularity: 0.0662721	Sterimol/B1: 2.94877	Sterimol/B2: 4.2975	Sterimol/B3: 4.78501
Sterimol/B4: 5.41689	Sterimol/L: 16.4035

Surface and Volume Properties
Accessible surface: 547.902	Positive charged surface: 342.759	Negative charged surface: 205.143	Volume: 303.875
Hydrophobic surface: 490.201	Hydrophilic surface: 57.701

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

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.