MMsINC Database Search


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MMsINC code: MMs00366720

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(CCCC)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C22H23N3O2/c1-4-5-10-27-20-9-7-16(13-21(20)26-3)12-17(14-23)22-24-18-8-6-15(2)11-19(18)25-22/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.049 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.88952	SlogP: 5.123	Reactive groups: 0

Topological Properties
Globularity: 0.126256	Sterimol/B1: 3.22374	Sterimol/B2: 4.98947	Sterimol/B3: 5.42467
Sterimol/B4: 8.25715	Sterimol/L: 16.5709

Surface and Volume Properties
Accessible surface: 665.508	Positive charged surface: 452.405	Negative charged surface: 213.104	Volume: 367.625
Hydrophobic surface: 531.718	Hydrophilic surface: 133.79

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.