MMsINC Database Search


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MMsINC code: MMs00202534

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CCn1cc(c2c1cccc2)\C=C(\C(=O)NC)/C#N)c1ccccc1C

InChI:

InChI=1/C22H21N3O2/c1-16-7-3-6-10-21(16)27-12-11-25-15-18(13-17(14-23)22(26)24-2)19-8-4-5-9-20(19)25/h3-10,13,15H,11-12H2,1-2H3,(H,24,26)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3054 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.61289	SlogP: 3.9481	Reactive groups: 0

Topological Properties
Globularity: 0.0851232	Sterimol/B1: 2.03135	Sterimol/B2: 3.95788	Sterimol/B3: 6.73737
Sterimol/B4: 8.46761	Sterimol/L: 18.2647

Surface and Volume Properties
Accessible surface: 663.45	Positive charged surface: 401.51	Negative charged surface: 255.8	Volume: 360.375
Hydrophobic surface: 551.065	Hydrophilic surface: 112.385

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.