MMsINC Database Search


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MMsINC code: MMs03955499

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1cccc(\C=C(/C#N)\c2[nH]c3cc(ccc3n2)C)c1O

InChI:

InChI=1/C19H17N3O2/c1-3-24-17-6-4-5-13(18(17)23)10-14(11-20)19-21-15-8-7-12(2)9-16(15)22-19/h4-10,23H,3H2,1-2H3,(H,21,22)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6152 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.7602	SlogP: 4.0398	Reactive groups: 0

Topological Properties
Globularity: 0.0138407	Sterimol/B1: 2.51294	Sterimol/B2: 2.82825	Sterimol/B3: 3.43465
Sterimol/B4: 6.57562	Sterimol/L: 20.0066

Surface and Volume Properties
Accessible surface: 601.34	Positive charged surface: 366.261	Negative charged surface: 235.079	Volume: 311.625
Hydrophobic surface: 437.88	Hydrophilic surface: 163.46

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.