MMsINC Database Search


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MMsINC code: MMs03257621

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C(=O)CC)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H19N3O3/c1-4-20(25)27-18-8-6-14(11-19(18)26-3)10-15(12-22)21-23-16-7-5-13(2)9-17(16)24-21/h5-11H,4H2,1-3H3,(H,23,24)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.693 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.35023	SlogP: 4.2595	Reactive groups: 0

Topological Properties
Globularity: 0.0878363	Sterimol/B1: 2.52811	Sterimol/B2: 2.93688	Sterimol/B3: 5.56204
Sterimol/B4: 9.38162	Sterimol/L: 16.42

Surface and Volume Properties
Accessible surface: 647.119	Positive charged surface: 415.942	Negative charged surface: 231.178	Volume: 349
Hydrophobic surface: 492.589	Hydrophilic surface: 154.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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.