MMsINC Database Search


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MMsINC code: MMs00110890

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(Cc1cc(nc(Nc2cc(ccc2C)C)c1C#N)C)C

InChI:

InChI=1/C17H19N3O/c1-11-5-6-12(2)16(7-11)20-17-15(9-18)14(10-21-4)8-13(3)19-17/h5-8H,10H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9987 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.47323	SlogP: 4.03494	Reactive groups: 0

Topological Properties
Globularity: 0.0416765	Sterimol/B1: 2.54796	Sterimol/B2: 2.59486	Sterimol/B3: 4.37564
Sterimol/B4: 7.92486	Sterimol/L: 15.6379

Surface and Volume Properties
Accessible surface: 544.581	Positive charged surface: 358.867	Negative charged surface: 185.715	Volume: 291.125
Hydrophobic surface: 463.068	Hydrophilic surface: 81.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.