MMsINC Database Search


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MMsINC code: MMs00817648

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CCC(C)C)c1ccc(cc1)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1115 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.46193	SlogP: 4.49208	Reactive groups: 0

Topological Properties
Globularity: 0.016735	Sterimol/B1: 2.0426	Sterimol/B2: 3.83393	Sterimol/B3: 4.41881
Sterimol/B4: 6.25186	Sterimol/L: 21.7009

Surface and Volume Properties
Accessible surface: 650.536	Positive charged surface: 392.024	Negative charged surface: 258.512	Volume: 355.75
Hydrophobic surface: 479.552	Hydrophilic surface: 170.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.