MMsINC Database Search


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MMsINC code: MMs00337995

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(CC)c1cc(ccc1OCCC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1233 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.22759	SlogP: 4.81458	Reactive groups: 0

Topological Properties
Globularity: 0.155997	Sterimol/B1: 2.07561	Sterimol/B2: 3.13315	Sterimol/B3: 5.02558
Sterimol/B4: 10.3624	Sterimol/L: 14.1192

Surface and Volume Properties
Accessible surface: 645.126	Positive charged surface: 416.435	Negative charged surface: 228.691	Volume: 347.5
Hydrophobic surface: 489.84	Hydrophilic surface: 155.286

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.