MMsINC Database Search


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MMsINC code: MMs00998994

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1CC(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5424 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.11447	SlogP: 4.55807	Reactive groups: 0

Topological Properties
Globularity: 0.100467	Sterimol/B1: 2.05728	Sterimol/B2: 3.12671	Sterimol/B3: 4.32725
Sterimol/B4: 9.82138	Sterimol/L: 14.8445

Surface and Volume Properties
Accessible surface: 555.286	Positive charged surface: 372.957	Negative charged surface: 182.329	Volume: 311.375
Hydrophobic surface: 490.021	Hydrophilic surface: 65.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.