MMsINC Database Search


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MMsINC code: MMs01180188

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1[nH]cnc1)c1ccccc1C

InChI:

InChI=1/C20H19N3O2/c1-14-4-2-3-5-18(14)23(12-17-11-21-13-22-17)20(24)16-6-7-19-15(10-16)8-9-25-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.955 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.16864	SlogP: 3.76639	Reactive groups: 0

Topological Properties
Globularity: 0.238189	Sterimol/B1: 2.50738	Sterimol/B2: 4.43528	Sterimol/B3: 5.91127
Sterimol/B4: 6.22453	Sterimol/L: 14.0454

Surface and Volume Properties
Accessible surface: 538.934	Positive charged surface: 383.072	Negative charged surface: 155.862	Volume: 320.5
Hydrophobic surface: 453.67	Hydrophilic surface: 85.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.