MMsINC Database Search


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MMsINC code: MMs00337993

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C(CC)C)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H21N3O2/c1-4-14(2)26-19-10-9-15(12-20(19)25-3)11-16(13-22)21-23-17-7-5-6-8-18(17)24-21/h5-12,14H,4H2,1-3H3,(H,23,24)/b16-11-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.053 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.22759	SlogP: 4.81298	Reactive groups: 0

Topological Properties
Globularity: 0.171979	Sterimol/B1: 2.70454	Sterimol/B2: 3.75573	Sterimol/B3: 5.6274
Sterimol/B4: 8.27733	Sterimol/L: 13.7169

Surface and Volume Properties
Accessible surface: 609.978	Positive charged surface: 392.806	Negative charged surface: 217.172	Volume: 348.125
Hydrophobic surface: 461.905	Hydrophilic surface: 148.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.