MMsINC Database Search


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MMsINC code: MMs00074198

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

OC(CNc1ccccc1)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C19H22N2O/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16/h3-11,17,20,22H,12-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8631 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.43091	SlogP: 3.99754	Reactive groups: 0

Topological Properties
Globularity: 0.0644486	Sterimol/B1: 3.06624	Sterimol/B2: 3.39294	Sterimol/B3: 4.18915
Sterimol/B4: 7.5642	Sterimol/L: 16.7432

Surface and Volume Properties
Accessible surface: 568.693	Positive charged surface: 341.829	Negative charged surface: 221.058	Volume: 310.5
Hydrophobic surface: 520.591	Hydrophilic surface: 48.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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.