MMsINC Database Search


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MMsINC code: MMs00593832

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(Cc1cc(nc(Nc2ccc(cc2C)C)c1C#N)C)C

InChI:

InChI=1/C17H19N3O/c1-11-5-6-16(12(2)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)=76.7655 kcal/mol

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

Topological Properties
Globularity: 0.0289288	Sterimol/B1: 2.54126	Sterimol/B2: 3.45362	Sterimol/B3: 4.03888
Sterimol/B4: 6.58237	Sterimol/L: 16.7739

Surface and Volume Properties
Accessible surface: 557.168	Positive charged surface: 369.872	Negative charged surface: 187.296	Volume: 290.625
Hydrophobic surface: 476.188	Hydrophilic surface: 80.98

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.