MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03164489

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1cc(cc(CC=C)c1O)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C22H21N3O2/c1-4-6-16-10-15(12-20(21(16)26)27-5-2)11-17(13-23)22-24-18-8-7-14(3)9-19(18)25-22/h4,7-12,26H,1,5-6H2,2-3H3,(H,24,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.988 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.91836	SlogP: 4.76827	Reactive groups: 0

Topological Properties
Globularity: 0.337574	Sterimol/B1: 2.91012	Sterimol/B2: 5.59028	Sterimol/B3: 6.77202
Sterimol/B4: 8.3072	Sterimol/L: 15.2676

Surface and Volume Properties
Accessible surface: 640.998	Positive charged surface: 394.827	Negative charged surface: 246.172	Volume: 357.875
Hydrophobic surface: 434.805	Hydrophilic surface: 206.193

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.