MMsINC Database Search


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MMsINC code: MMs00852800

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1ccccc1CC)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H20N2O/c1-3-14-8-4-6-10-17(14)20-19(22)12-15-13-21(2)18-11-7-5-9-16(15)18/h4-11,13H,3,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6118 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.27594	SlogP: 4.28104	Reactive groups: 0

Topological Properties
Globularity: 0.126321	Sterimol/B1: 2.13222	Sterimol/B2: 3.23452	Sterimol/B3: 5.87694
Sterimol/B4: 5.92554	Sterimol/L: 14.8296

Surface and Volume Properties
Accessible surface: 560.86	Positive charged surface: 362.015	Negative charged surface: 195.507	Volume: 305.25
Hydrophobic surface: 502.883	Hydrophilic surface: 57.977

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.